CID 16130372

Nsc672465

Structural Information

Molecular Formula
C75H88N12O16S2
SMILES
CC(C(C(=O)NC(CSN(C)C(=O)C)/C(=N/O)/O)NC(=O)C(CCCCNC(=O)OCC1=CC=CC=C1)NC(=O)[C@@H](CC2=CN(C3=CC=CC=C32)C=O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CSN(C)C(=O)C)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)OCC6=CC=CC=C6)OCC7=CC=CC=C7
InChI
InChI=1S/C75H88N12O16S2/c1-49(101-43-54-29-15-8-16-30-54)66(73(97)81-64(72(96)84-100)47-105-86(5)51(3)90)83-67(91)59(36-23-24-38-76-74(98)102-44-55-31-17-9-18-32-55)77-70(94)62(41-57-42-87(48-88)65-37-22-21-35-58(57)65)79-68(92)60(39-52-25-11-6-12-26-52)78-71(95)63(46-104-85(4)50(2)89)80-69(93)61(40-53-27-13-7-14-28-53)82-75(99)103-45-56-33-19-10-20-34-56/h6-22,25-35,37,42,48-49,59-64,66,100H,23-24,36,38-41,43-47H2,1-5H3,(H,76,98)(H,77,94)(H,78,95)(H,79,92)(H,80,93)(H,81,97)(H,82,99)(H,83,91)(H,84,96)/t49?,59?,60?,61-,62-,63?,64?,66?/m1/s1
InChIKey
QVMBYGQHCSVKLX-YZCLKQBGSA-N
Compound name
(1Z)-3-[acetyl(methyl)amino]sulfanyl-2-[[2-[[2-[[(2R)-2-[[2-[[3-[acetyl(methyl)amino]sulfanyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1-formylindol-3-yl)propanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylmethoxybutanoyl]amino]-N-hydroxypropanimidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1476.5883 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1477.5956 380.8
[M+Na]+ 1499.5775 381.9
[M-H]- 1475.5810 393.6
[M+NH4]+ 1494.6221 385.7
[M+K]+ 1515.5515 374.9
[M+H-H2O]+ 1459.5856 353.1
[M+HCOO]- 1521.5865 383.0
[M+CH3COO]- 1535.6022 382.3
[M+Na-2H]- 1497.5630 420.2
[M]+ 1476.5878 435.0
[M]- 1476.5888 435.0
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.