CID 176457405

Mv-n

Structural Information

Molecular Formula
C89H118N18O24
SMILES
CCCC1C(=O)NC(C(=O)NC2CC(=O)OC(C3C(=O)NC(C(=O)NC(CCCCNC(=O)CCC(NC(=O)CC(NC4(CCN(C4C(=O)NC(C(=O)N3)C)C(=O)C5CCCN5C(=O)C(C)NC(=O)C)C(=O)C(NC2=O)CC6=CNC7=CC=CC=C76)CCC(=O)OC)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)C(=O)NC(C(=O)N1)CC9=CNC1=CC=CC=C19)CC(C)C)C)CO
InChI
InChI=1S/C89H118N18O24/c1-9-17-59-77(117)103-67(44-108)83(123)100-65-41-72(114)131-48(6)73-84(124)101-63(36-45(2)3)80(120)97-60(78(118)99-64(81(121)96-59)39-52-43-92-58-21-13-11-19-56(52)58)22-14-15-33-90-69(111)30-29-61(79(119)102-66(88(128)129)37-50-24-27-54(110)28-25-50)95-70(112)40-53(26-31-71(113)130-8)105-89(75(115)62(98-82(65)122)38-51-42-91-57-20-12-10-18-55(51)57)32-35-107(74(89)85(125)94-46(4)76(116)104-73)87(127)68-23-16-34-106(68)86(126)47(5)93-49(7)109/h10-13,18-21,24-25,27-28,42-43,45-48,53,59-68,73-74,91-92,105,108,110H,9,14-17,22-23,26,29-41,44H2,1-8H3,(H,90,111)(H,93,109)(H,94,125)(H,95,112)(H,96,121)(H,97,120)(H,98,122)(H,99,118)(H,100,123)(H,101,124)(H,102,119)(H,103,117)(H,104,116)(H,128,129)
InChIKey
HMMMWLJBCICDIN-UHFFFAOYSA-N
Compound name
2-[[8-[1-(2-acetamidopropanoyl)pyrrolidine-2-carbonyl]-35-(hydroxymethyl)-29,50-bis(1H-indol-3-ylmethyl)-13-(3-methoxy-3-oxopropyl)-4,42-dimethyl-45-(2-methylpropyl)-3,6,15,20,27,30,33,36,40,43,46,48,51-tridecaoxo-32-propyl-41-oxa-2,5,8,12,16,21,28,31,34,37,44,47,49-tridecazatetracyclo[24.16.5.411,38.07,11]henpentacontane-17-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1822.8567 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1823.8640 296.9
[M+Na]+ 1845.8459 301.3
[M-H]- 1821.8494 288.3
[M+NH4]+ 1840.8905 294.1
[M+K]+ 1861.8199 283.7
[M+H-H2O]+ 1805.8540 270.2
[M+HCOO]- 1867.8549 293.8
[M+CH3COO]- 1881.8706 294.9
[M+Na-2H]- 1843.8314 293.0
[M]+ 1822.8562 301.2
[M]- 1822.8572 301.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.