CID 6478296

6-carbamoyl-4-(2-{2-[(4'-hydroxy-biphenyl-4-carbonyl)-amino]-4-methyl-pentanoylamino}-3-phenyl-propionylamino)-hex-2-enoic acid, ethyl ester

Structural Information

Molecular Formula
C37H44N4O7
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)O
InChI
InChI=1S/C37H44N4O7/c1-4-48-34(44)21-17-29(16-20-33(38)43)39-36(46)32(23-25-8-6-5-7-9-25)41-37(47)31(22-24(2)3)40-35(45)28-12-10-26(11-13-28)27-14-18-30(42)19-15-27/h5-15,17-19,21,24,29,31-32,42H,4,16,20,22-23H2,1-3H3,(H2,38,43)(H,39,46)(H,40,45)(H,41,47)/b21-17+/t29-,31-,32-/m0/s1
InChIKey
OJMZMTAPTIYUQH-RQYHBVQPSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[[4-(4-hydroxyphenyl)benzoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

656.321 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.32828 260.2
[M+Na]+ 679.31022 253.2
[M-H]- 655.31372 264.7
[M+NH4]+ 674.35482 255.8
[M+K]+ 695.28416 252.9
[M+H-H2O]+ 639.31826 248.1
[M+HCOO]- 701.31920 273.2
[M+CH3COO]- 715.33485 281.0
[M+Na-2H]- 677.29567 249.8
[M]+ 656.32045 259.3
[M]- 656.32155 259.3
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

No patent data available for this compound.