CID 506710

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

Structural Information

Molecular Formula
C28H43N5O6
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)NC)OCC2=CC=CC=C2
InChI
InChI=1S/C28H43N5O6/c1-7-20(15-34)30-25(35)22-13-21(39-16-19-11-9-8-10-12-19)14-33(22)27(37)24(18(4)5)31-26(36)23(17(2)3)32-28(38)29-6/h8-12,15,17-18,20-24H,7,13-14,16H2,1-6H3,(H,30,35)(H,31,36)(H2,29,32,38)/t20-,21+,22-,23-,24-/m0/s1
InChIKey
WKLBNLYQNWMQQX-HTUFRPJOSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylcarbamoylamino)butanoyl]amino]butanoyl]-N-[(2S)-1-oxobutan-2-yl]-4-phenylmethoxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.32135 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.32863 234.5
[M+Na]+ 568.31057 229.3
[M-H]- 544.31407 237.7
[M+NH4]+ 563.35517 237.3
[M+K]+ 584.28451 230.8
[M+H-H2O]+ 528.31861 224.8
[M+HCOO]- 590.31955 248.2
[M+CH3COO]- 604.33520 263.3
[M+Na-2H]- 566.29602 223.5
[M]+ 545.32080 234.0
[M]- 545.32190 234.0
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.