CID 474878

75539-79-6

Structural Information

Molecular Formula
C28H29N3O6
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C28H29N3O6/c32-25(33)18-29-26(34)23(16-20-10-4-1-5-11-20)30-27(35)24(17-21-12-6-2-7-13-21)31-28(36)37-19-22-14-8-3-9-15-22/h1-15,23-24H,16-19H2,(H,29,34)(H,30,35)(H,31,36)(H,32,33)/t23-,24+/m0/s1
InChIKey
ZSOSVHOISBSKID-BJKOFHAPSA-N
Compound name
2-[[(2S)-3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

27
Patents

503.20563 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21291 219.1
[M+Na]+ 526.19485 215.8
[M-H]- 502.19835 225.0
[M+NH4]+ 521.23945 221.5
[M+K]+ 542.16879 213.9
[M+H-H2O]+ 486.20289 207.4
[M+HCOO]- 548.20383 237.2
[M+CH3COO]- 562.21948 245.0
[M+Na-2H]- 524.18030 217.4
[M]+ 503.20508 217.8
[M]- 503.20618 217.8
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.