CID 5275903

Hmb-thr-n(bzl)-n(ch2-ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C31H42N4O8
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CC2=CC=CC=C2)N(CCO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C31H42N4O8/c1-20-23(13-9-15-25(20)38)27(39)32-26(21(2)37)29(41)35(19-22-11-7-6-8-12-22)34(17-18-36)28(40)24-14-10-16-33(24)30(42)43-31(3,4)5/h6-9,11-13,15,21,24,26,36-38H,10,14,16-19H2,1-5H3,(H,32,39)/t21-,24+,26+/m1/s1
InChIKey
LJJSOOKWYPALLR-DSBYRVASSA-N
Compound name
tert-butyl (2S)-2-[[benzyl-[(2S,3R)-3-hydroxy-2-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]amino]-(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

598.3003 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.30758 237.9
[M+Na]+ 621.28952 233.2
[M-H]- 597.29302 243.6
[M+NH4]+ 616.33412 238.1
[M+K]+ 637.26346 236.0
[M+H-H2O]+ 581.29756 228.8
[M+HCOO]- 643.29850 249.0
[M+CH3COO]- 657.31415 265.5
[M+Na-2H]- 619.27497 230.2
[M]+ 598.29975 238.8
[M]- 598.30085 238.8
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.