CID 60159565

Microviridin n

Structural Information

Molecular Formula
C88H116N18O24
SMILES
CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C(NC(=O)C(NC(=O)C(CC(=O)O1)NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC2=O)CC4=CNC5=CC=CC=C54)CO)CC6=CNC7=CC=CC=C76)CCC(=O)OC)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CC(C)C)NC(=O)C(C)NC(=O)C9CCCN9C(=O)C1CCCN1C(=O)C(C)NC(=O)C
InChI
InChI=1S/C88H116N18O24/c1-45(2)37-61-78(117)94-58-21-12-13-33-89-70(110)31-29-59(77(116)101-65(88(127)128)38-50-25-27-53(109)28-26-50)95-76(115)60(30-32-71(111)129-7)96-79(118)62(39-51-42-90-56-19-10-8-17-54(51)56)97-80(119)63(98-81(120)66(44-107)102-83(122)68-23-14-34-104(68)86(125)64(100-75(58)114)40-52-43-91-57-20-11-9-18-55(52)57)41-72(112)130-48(5)73(84(123)99-61)103-74(113)46(3)93-82(121)67-22-15-35-105(67)87(126)69-24-16-36-106(69)85(124)47(4)92-49(6)108/h8-11,17-20,25-28,42-43,45-48,58-69,73,90-91,107,109H,12-16,21-24,29-41,44H2,1-7H3,(H,89,110)(H,92,108)(H,93,121)(H,94,117)(H,95,115)(H,96,118)(H,97,119)(H,98,120)(H,99,123)(H,100,114)(H,101,116)(H,102,122)(H,103,113)(H,127,128)
InChIKey
BCGKTBJHEZXJFM-UHFFFAOYSA-N
Compound name
2-[[38-[2-[[1-[1-(2-acetamidopropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-31-(hydroxymethyl)-4,22-bis(1H-indol-3-ylmethyl)-7-(3-methoxy-3-oxopropyl)-37-methyl-41-(2-methylpropyl)-2,5,8,13,20,23,29,32,35,39,42-undecaoxo-36-oxa-3,6,9,14,21,24,30,33,40,43-decazatricyclo[17.14.10.024,28]tritetracontane-10-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1808.841 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1809.8483 293.9
[M+Na]+ 1831.8302 295.9
[M-H]- 1807.8337 288.2
[M+NH4]+ 1826.8748 291.5
[M+K]+ 1847.8042 285.0
[M+H-H2O]+ 1791.8383 265.0
[M+HCOO]- 1853.8392 291.0
[M+CH3COO]- 1867.8549 292.1
[M+Na-2H]- 1829.8157 295.8
[M]+ 1808.8405 301.3
[M]- 1808.8415 301.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.