CID 6478225

Chembl280938

Structural Information

Molecular Formula
C34H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H44N4O7/c1-4-44-30(39)16-15-27(21-26-17-18-35-31(26)40)36-32(41)29(20-24-11-7-5-8-12-24)37-33(42)28(19-23(2)3)38-34(43)45-22-25-13-9-6-10-14-25/h5-16,23,26-29H,4,17-22H2,1-3H3,(H,35,40)(H,36,41)(H,37,42)(H,38,43)/b16-15+/t26-,27+,28-,29-/m0/s1
InChIKey
NKSWFUKRMNESOJ-DYUFUIGFSA-N
Compound name
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

620.321 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.32828 249.1
[M+Na]+ 643.31022 241.6
[M-H]- 619.31372 252.9
[M+NH4]+ 638.35482 247.2
[M+K]+ 659.28416 240.5
[M+H-H2O]+ 603.31826 237.9
[M+HCOO]- 665.31920 260.7
[M+CH3COO]- 679.33485 267.6
[M+Na-2H]- 641.29567 238.9
[M]+ 620.32045 247.6
[M]- 620.32155 247.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe