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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.