CID 506801

(2s,4r)-4-benzyloxy-1-[(2s)-2-[(2,3-dimethoxybenzoyl)amino]-3-methyl-butanoyl]-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C30H39N3O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=C(C(=CC=C2)OC)OC)OCC3=CC=CC=C3
InChI
InChI=1S/C30H39N3O7/c1-6-21(17-34)31-29(36)24-15-22(40-18-20-11-8-7-9-12-20)16-33(24)30(37)26(19(2)3)32-28(35)23-13-10-14-25(38-4)27(23)39-5/h7-14,17,19,21-22,24,26H,6,15-16,18H2,1-5H3,(H,31,36)(H,32,35)/t21-,22+,24-,26-/m0/s1
InChIKey
QJIREFKCIFTOIU-VAJMTYMLSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2,3-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

553.2788 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.28608 233.4
[M+Na]+ 576.26802 231.6
[M-H]- 552.27152 240.3
[M+NH4]+ 571.31262 236.4
[M+K]+ 592.24196 231.2
[M+H-H2O]+ 536.27606 222.8
[M+HCOO]- 598.27700 248.2
[M+CH3COO]- 612.29265 258.5
[M+Na-2H]- 574.25347 224.4
[M]+ 553.27825 237.2
[M]- 553.27935 237.2
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.