CID 99830

Chebi:221113

Structural Information

Molecular Formula
C60H79N13O19
SMILES
CC1C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N2CCC(C2C(=O)NC(=CC3=CNC4=CC=CC=C43)C(=O)NC(C(=O)NC(C(=O)N5CCC(C5C(=O)O1)O)C(C(C)C)O)C(C)C6=CNC7=CC=CC=C76)O)C)C(C)O)CNC(=O)C(CO)NC(=O)CC(C(=O)O)N
InChI
InChI=1S/C60H79N13O19/c1-26(2)50(80)47-58(88)73-18-16-42(77)49(73)60(91)92-30(6)35(23-64-53(83)40(25-74)67-43(78)20-36(61)59(89)90)52(82)70-46(29(5)75)56(86)66-28(4)51(81)65-24-44(79)72-17-15-41(76)48(72)57(87)68-39(19-31-21-62-37-13-9-7-11-32(31)37)54(84)69-45(55(85)71-47)27(3)34-22-63-38-14-10-8-12-33(34)38/h7-14,19,21-22,26-30,35-36,40-42,45-50,62-63,74-77,80H,15-18,20,23-25,61H2,1-6H3,(H,64,83)(H,65,81)(H,66,86)(H,67,78)(H,68,87)(H,69,84)(H,70,82)(H,71,85)(H,89,90)
InChIKey
NAUSZDMZRHELKZ-UHFFFAOYSA-N
Compound name
2-amino-4-[[1-[[13,32-dihydroxy-24-(1-hydroxyethyl)-3-(1-hydroxy-2-methylpropyl)-6-[1-(1H-indol-3-yl)ethyl]-9-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]methylamino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1285.5615 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1286.5688 301.6
[M+Na]+ 1308.5507 302.2
[M-H]- 1284.5542 295.8
[M+NH4]+ 1303.5953 299.3
[M+K]+ 1324.5247 294.6
[M+H-H2O]+ 1268.5588 272.0
[M+HCOO]- 1330.5597 298.8
[M+CH3COO]- 1344.5754 300.3
[M+Na-2H]- 1306.5362 301.0
[M]+ 1285.5610 312.9
[M]- 1285.5620 312.9
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.