CID 6478210

Chembl264749

Structural Information

Molecular Formula
C38H44N6O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)N)/C=C/C(=O)N2CCC3=C2C=C(C=C3)[N+](=O)[O-])NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C38H44N6O8/c1-25(2)21-31(42-38(49)52-24-27-11-7-4-8-12-27)37(48)41-32(22-26-9-5-3-6-10-26)36(47)40-29(14-17-34(39)45)15-18-35(46)43-20-19-28-13-16-30(44(50)51)23-33(28)43/h3-13,15-16,18,23,25,29,31-32H,14,17,19-22,24H2,1-2H3,(H2,39,45)(H,40,47)(H,41,48)(H,42,49)/b18-15+/t29-,31-,32-/m0/s1
InChIKey
ZSHSSGLQUYAHTA-YXFGCGRZSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(6-nitro-2,3-dihydroindol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.3221 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.32938 247.5
[M+Na]+ 735.31132 251.6
[M-H]- 711.31482 252.7
[M+NH4]+ 730.35592 253.0
[M+K]+ 751.28526 247.2
[M+H-H2O]+ 695.31936 253.5
[M+HCOO]- 757.32030 254.1
[M+CH3COO]- 771.33595 281.4
[M+Na-2H]- 733.29677 282.6
[M]+ 712.32155 299.4
[M]- 712.32265 299.4
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.