CID 5275901

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

Structural Information

Molecular Formula
C30H40N4O8
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N(CC2=CC=CC=C2)N(CO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C30H40N4O8/c1-19-22(13-9-15-24(19)37)26(38)31-25(20(2)36)28(40)33(17-21-11-7-6-8-12-21)34(18-35)27(39)23-14-10-16-32(23)29(41)42-30(3,4)5/h6-9,11-13,15,20,23,25,35-37H,10,14,16-18H2,1-5H3,(H,31,38)/t20-,23+,25+/m1/s1
InChIKey
ZYALJAQYZCJVBV-PBXXJUDPSA-N
Compound name
tert-butyl (2S)-2-[[benzyl-[(2S,3R)-3-hydroxy-2-[(3-hydroxy-2-methylbenzoyl)amino]butanoyl]amino]-(hydroxymethyl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

584.2846 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.29188 233.7
[M+Na]+ 607.27382 229.5
[M-H]- 583.27732 239.6
[M+NH4]+ 602.31842 234.5
[M+K]+ 623.24776 232.4
[M+H-H2O]+ 567.28186 224.7
[M+HCOO]- 629.28280 245.1
[M+CH3COO]- 643.29845 262.8
[M+Na-2H]- 605.25927 226.4
[M]+ 584.28405 234.4
[M]- 584.28515 234.4
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.