CID 506816

(2s,4r)-4-benzyloxy-1-[(2s)-2-[(2,6-dimethylbenzoyl)amino]-3-methyl-butanoyl]-n-[(1s)-1-formylpropyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C30H39N3O5
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=C2C)C)OCC3=CC=CC=C3
InChI
InChI=1S/C30H39N3O5/c1-6-23(17-34)31-28(35)25-15-24(38-18-22-13-8-7-9-14-22)16-33(25)30(37)27(19(2)3)32-29(36)26-20(4)11-10-12-21(26)5/h7-14,17,19,23-25,27H,6,15-16,18H2,1-5H3,(H,31,35)(H,32,36)/t23-,24+,25-,27-/m0/s1
InChIKey
FJICZMUTUSXNNP-SFIUMABJSA-N
Compound name
(2S,4R)-1-[(2S)-2-[(2,6-dimethylbenzoyl)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

521.289 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.29628 229.7
[M+Na]+ 544.27822 228.6
[M-H]- 520.28172 236.7
[M+NH4]+ 539.32282 234.3
[M+K]+ 560.25216 226.3
[M+H-H2O]+ 504.28626 219.4
[M+HCOO]- 566.28720 244.3
[M+CH3COO]- 580.30285 254.2
[M+Na-2H]- 542.26367 219.9
[M]+ 521.28845 230.7
[M]- 521.28955 230.7
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.