CID 484313

(2r,3s)-3-{2-[2-acetylamino-3-(4-hydroxy-phenyl)-propanoylamino]-3-methyl-butanoylamino}-2-hydroxy-4-phenyl-butyric acid methyl ester

Structural Information

Molecular Formula
C27H35N3O7
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C(=O)OC)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C
InChI
InChI=1S/C27H35N3O7/c1-16(2)23(30-25(34)22(28-17(3)31)15-19-10-12-20(32)13-11-19)26(35)29-21(24(33)27(36)37-4)14-18-8-6-5-7-9-18/h5-13,16,21-24,32-33H,14-15H2,1-4H3,(H,28,31)(H,29,35)(H,30,34)/t21-,22?,23?,24+/m0/s1
InChIKey
PKJUFTDUCLEUHJ-FPPAHVCDSA-N
Compound name
methyl (2R,3S)-3-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-2-hydroxy-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

513.2475 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.25478 224.2
[M+Na]+ 536.23672 220.1
[M-H]- 512.24022 226.0
[M+NH4]+ 531.28132 226.3
[M+K]+ 552.21066 221.2
[M+H-H2O]+ 496.24476 214.4
[M+HCOO]- 558.24570 237.4
[M+CH3COO]- 572.26135 250.3
[M+Na-2H]- 534.22217 215.8
[M]+ 513.24695 223.6
[M]- 513.24805 223.6
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.