CID 455969

L-phe-l-val urea deriv.

Structural Information

Molecular Formula
C29H38N4O7
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C(C)C)C(=O)O
InChI
InChI=1S/C29H38N4O7/c1-17(2)23(27(36)37)32-25(34)21(15-19-11-7-5-8-12-19)30-29(40)31-22(16-20-13-9-6-10-14-20)26(35)33-24(18(3)4)28(38)39/h5-14,17-18,21-24H,15-16H2,1-4H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)(H2,30,31,40)/t21-,22-,23-,24-/m0/s1
InChIKey
DSJPDNSCAPHCRT-ZJZGAYNASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoylamino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.27405 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.28133 233.6
[M+Na]+ 577.26327 226.7
[M-H]- 553.26677 234.8
[M+NH4]+ 572.30787 233.2
[M+K]+ 593.23721 229.0
[M+H-H2O]+ 537.27131 223.7
[M+HCOO]- 599.27225 245.5
[M+CH3COO]- 613.28790 261.3
[M+Na-2H]- 575.24872 223.7
[M]+ 554.27350 230.8
[M]- 554.27460 230.8
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.