CID 486566

(2s)-2,3-bis[[(2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]propanoic acid

Structural Information

Molecular Formula
C31H42N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H42N4O8/c1-30(2,3)42-28(40)34-22(17-20-13-9-7-10-14-20)25(36)32-19-24(27(38)39)33-26(37)23(18-21-15-11-8-12-16-21)35-29(41)43-31(4,5)6/h7-16,22-24H,17-19H2,1-6H3,(H,32,36)(H,33,37)(H,34,40)(H,35,41)(H,38,39)/t22-,23-,24-/m0/s1
InChIKey
XOOGVXSKTCJQSQ-HJOGWXRNSA-N
Compound name
(2S)-2,3-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3003 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.30758 239.1
[M+Na]+ 621.28952 233.1
[M-H]- 597.29302 241.7
[M+NH4]+ 616.33412 226.5
[M+K]+ 637.26346 236.0
[M+H-H2O]+ 581.29756 229.4
[M+HCOO]- 643.29850 214.0
[M+CH3COO]- 657.31415 266.2
[M+Na-2H]- 619.27497 235.8
[M]+ 598.29975 240.5
[M]- 598.30085 240.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.