CID 506794

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

Structural Information

Molecular Formula
C30H37N3O7
SMILES
CC[C@@H](C=O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)COC2=CC=CC=C2C=O)OCC3=CC=CC=C3
InChI
InChI=1S/C30H37N3O7/c1-4-23(17-35)31-29(37)25-14-24(39-18-21-10-6-5-7-11-21)15-33(25)30(38)28(20(2)3)32-27(36)19-40-26-13-9-8-12-22(26)16-34/h5-13,16-17,20,23-25,28H,4,14-15,18-19H2,1-3H3,(H,31,37)(H,32,36)/t23-,24+,25-,28-/m0/s1
InChIKey
GKHGICCPODKISU-GIBNYFNHSA-N
Compound name
(2S,4R)-1-[(2S)-2-[[2-(2-formylphenoxy)acetyl]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

551.2631 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.27038 232.3
[M+Na]+ 574.25232 229.9
[M-H]- 550.25582 238.8
[M+NH4]+ 569.29692 234.9
[M+K]+ 590.22626 228.8
[M+H-H2O]+ 534.26036 221.5
[M+HCOO]- 596.26130 247.4
[M+CH3COO]- 610.27695 256.5
[M+Na-2H]- 572.23777 223.9
[M]+ 551.26255 234.9
[M]- 551.26365 234.9
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.