CID 129905067

2-[[5-amino-2-(3h-indol-3-ylmethyl)-4-oxo-6-phenyl-hexanoyl]amino]-3-(3-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C30H31N3O5
SMILES
C1=CC=C(C=C1)CC(C(=O)CC(CC2C=NC3=CC=CC=C23)C(=O)NC(CC4=CC(=CC=C4)O)C(=O)O)N
InChI
InChI=1S/C30H31N3O5/c31-25(14-19-7-2-1-3-8-19)28(35)17-21(16-22-18-32-26-12-5-4-11-24(22)26)29(36)33-27(30(37)38)15-20-9-6-10-23(34)13-20/h1-13,18,21-22,25,27,34H,14-17,31H2,(H,33,36)(H,37,38)
InChIKey
RJDSOTMJQDNHQD-UHFFFAOYSA-N
Compound name
2-[[5-amino-2-(3H-indol-3-ylmethyl)-4-oxo-6-phenylhexanoyl]amino]-3-(3-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.2264 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.23368 222.0
[M+Na]+ 536.21562 220.5
[M-H]- 512.21912 226.9
[M+NH4]+ 531.26022 225.3
[M+K]+ 552.18956 216.7
[M+H-H2O]+ 496.22366 211.7
[M+HCOO]- 558.22460 235.1
[M+CH3COO]- 572.24025 246.1
[M+Na-2H]- 534.20107 217.0
[M]+ 513.22585 220.0
[M]- 513.22695 220.0
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.