CID 486822

Hmba-psi[co n(oh)]-phe-pro-nh tbu

Structural Information

Molecular Formula
C26H33N3O5
SMILES
CC1=C(C=CC=C1O)C(=O)N([C@@H](CC2=CC=CC=C2)C(=O)N3CCC[C@@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C26H33N3O5/c1-17-19(12-8-14-22(17)30)24(32)29(34)21(16-18-10-6-5-7-11-18)25(33)28-15-9-13-20(28)23(31)27-26(2,3)4/h5-8,10-12,14,20-21,30,34H,9,13,15-16H2,1-4H3,(H,27,31)/t20-,21+/m1/s1
InChIKey
TVHXMPWCOFYQKD-RTWAWAEBSA-N
Compound name
(2R)-N-tert-butyl-1-[(2S)-2-[hydroxy-(3-hydroxy-2-methylbenzoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.24203 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.24931 211.9
[M+Na]+ 490.23125 211.7
[M-H]- 466.23475 218.2
[M+NH4]+ 485.27585 218.2
[M+K]+ 506.20519 210.2
[M+H-H2O]+ 450.23929 202.9
[M+HCOO]- 512.24023 225.7
[M+CH3COO]- 526.25588 238.9
[M+Na-2H]- 488.21670 206.9
[M]+ 467.24148 210.2
[M]- 467.24258 210.2
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.