CID 486567

(2s)-2,4-bis[[(2s)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]butanoic acid

Structural Information

Molecular Formula
C32H44N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC[C@@H](C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N4O8/c1-31(2,3)43-29(41)35-24(19-21-13-9-7-10-14-21)26(37)33-18-17-23(28(39)40)34-27(38)25(20-22-15-11-8-12-16-22)36-30(42)44-32(4,5)6/h7-16,23-25H,17-20H2,1-6H3,(H,33,37)(H,34,38)(H,35,41)(H,36,42)(H,39,40)/t23-,24-,25-/m0/s1
InChIKey
OADKRJJQHLRFJQ-SDHOMARFSA-N
Compound name
(2S)-2,4-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.3159 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.32318 243.3
[M+Na]+ 635.30512 236.8
[M-H]- 611.30862 231.8
[M+NH4]+ 630.34972 229.6
[M+K]+ 651.27906 239.6
[M+H-H2O]+ 595.31316 233.4
[M+HCOO]- 657.31410 216.8
[M+CH3COO]- 671.32975 268.9
[M+Na-2H]- 633.29057 239.6
[M]+ 612.31535 211.6
[M]- 612.31645 211.6
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.