CID 6478308

Chembl97696

Structural Information

Molecular Formula
C32H41N5O8
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C32H41N5O8/c1-4-44-29(40)18-16-24(15-17-27(33)38)34-30(41)25(19-22-11-7-5-8-12-22)35-31(42)26(20-28(39)37(2)3)36-32(43)45-21-23-13-9-6-10-14-23/h5-14,16,18,24-26H,4,15,17,19-21H2,1-3H3,(H2,33,38)(H,34,41)(H,35,42)(H,36,43)/b18-16+/t24-,25-,26-/m0/s1
InChIKey
LTYRTEWCEUHELI-HPZDBFTFSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-4-(dimethylamino)-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

623.29553 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.30281 251.2
[M+Na]+ 646.28475 248.8
[M-H]- 622.28825 243.7
[M+NH4]+ 641.32935 243.2
[M+K]+ 662.25869 246.8
[M+H-H2O]+ 606.29279 239.2
[M+HCOO]- 668.29373 222.7
[M+CH3COO]- 682.30938 278.1
[M+Na-2H]- 644.27020 242.3
[M]+ 623.29498 218.1
[M]- 623.29608 218.1
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.