CID 506809

1-benzyl-n-[(1s)-1-[(2s,4r)-4-benzyloxy-2-[[(1s)-1-formylpropyl]carbamoyl]pyrrolidine-1-carbonyl]-2-methyl-propyl]indole-3-carboxamide

Structural Information

Molecular Formula
C37H42N4O5
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)C2=CN(C3=CC=CC=C32)CC4=CC=CC=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C37H42N4O5/c1-4-28(23-42)38-36(44)33-19-29(46-24-27-15-9-6-10-16-27)21-41(33)37(45)34(25(2)3)39-35(43)31-22-40(20-26-13-7-5-8-14-26)32-18-12-11-17-30(31)32/h5-18,22-23,25,28-29,33-34H,4,19-21,24H2,1-3H3,(H,38,44)(H,39,43)/t28-,29+,33-,34-/m0/s1
InChIKey
LQEIELZTVGPSDF-FDJWJHSYSA-N
Compound name
1-benzyl-N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[(2S)-1-oxobutan-2-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]butan-2-yl]indole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.3155 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.32278 249.6
[M+Na]+ 645.30472 247.3
[M-H]- 621.30822 259.6
[M+NH4]+ 640.34932 250.5
[M+K]+ 661.27866 243.8
[M+H-H2O]+ 605.31276 238.1
[M+HCOO]- 667.31370 263.2
[M+CH3COO]- 681.32935 269.4
[M+Na-2H]- 643.29017 240.7
[M]+ 622.31495 251.6
[M]- 622.31605 251.6
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.