CID 506786

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

Structural Information

Molecular Formula
C29H36N4O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)CC2=CC=CC=C2[N+](=O)[O-])OCC3=CC=CC=C3
InChI
InChI=1S/C29H36N4O7/c1-4-22(17-34)30-28(36)25-15-23(40-18-20-10-6-5-7-11-20)16-32(25)29(37)27(19(2)3)31-26(35)14-21-12-8-9-13-24(21)33(38)39/h5-13,17,19,22-23,25,27H,4,14-16,18H2,1-3H3,(H,30,36)(H,31,35)/t22-,23+,25-,27-/m0/s1
InChIKey
BCMSBRUDYNRNPV-STMVPXLDSA-N
Compound name
(2S,4R)-1-[(2S)-3-methyl-2-[[2-(2-nitrophenyl)acetyl]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

552.2584 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.26568 231.3
[M+Na]+ 575.24762 227.1
[M-H]- 551.25112 237.7
[M+NH4]+ 570.29222 232.9
[M+K]+ 591.22156 221.8
[M+H-H2O]+ 535.25566 225.0
[M+HCOO]- 597.25660 246.9
[M+CH3COO]- 611.27225 249.7
[M+Na-2H]- 573.23307 226.1
[M]+ 552.25785 229.6
[M]- 552.25895 229.6
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.