CID 383885

Nsc672666

Structural Information

Molecular Formula
C29H30N4O4
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)N
InChI
InChI=1S/C29H30N4O4/c30-24(15-19-9-3-1-4-10-19)28(35)33-26(16-20-11-5-2-6-12-20)32-27(34)23(29(36)37)17-21-18-31-25-14-8-7-13-22(21)25/h1-14,18,23-24,26,31H,15-17,30H2,(H,32,34)(H,33,35)(H,36,37)
InChIKey
CZSVFBDFDHGDNF-UHFFFAOYSA-N
Compound name
3-[[1-[(2-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

498.2267 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.23398 216.1
[M+Na]+ 521.21592 214.5
[M-H]- 497.21942 221.2
[M+NH4]+ 516.26052 219.7
[M+K]+ 537.18986 210.2
[M+H-H2O]+ 481.22396 205.6
[M+HCOO]- 543.22490 231.9
[M+CH3COO]- 557.24055 244.2
[M+Na-2H]- 519.20137 214.0
[M]+ 498.22615 212.7
[M]- 498.22725 212.7
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.