CID 383886

Nsc672667

Structural Information

Molecular Formula
C41H42N6O8
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=CC=C2)NC(=O)C(CC3=CNC4=CC=CC=C43)C(=O)O)NC(=O)C(CC(=O)N)NC(=O)OCC5=CC=CC=C5
InChI
InChI=1S/C41H42N6O8/c42-35(48)23-34(45-41(54)55-25-28-16-8-3-9-17-28)38(50)44-33(20-26-12-4-1-5-13-26)39(51)47-36(21-27-14-6-2-7-15-27)46-37(49)31(40(52)53)22-29-24-43-32-19-11-10-18-30(29)32/h1-19,24,31,33-34,36,43H,20-23,25H2,(H2,42,48)(H,44,50)(H,45,54)(H,46,49)(H,47,51)(H,52,53)
InChIKey
ALAGBZDFYAEPNF-UHFFFAOYSA-N
Compound name
3-[[1-[[2-[[4-amino-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-2-phenylethyl]amino]-2-(1H-indol-3-ylmethyl)-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

746.3064 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.31368 258.3
[M+Na]+ 769.29562 263.5
[M-H]- 745.29912 263.0
[M+NH4]+ 764.34022 263.1
[M+K]+ 785.26956 258.8
[M+H-H2O]+ 729.30366 234.6
[M+HCOO]- 791.30460 263.9
[M+CH3COO]- 805.32025 292.6
[M+Na-2H]- 767.28107 285.0
[M]+ 746.30585 304.0
[M]- 746.30695 304.0
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.