CID 6478249

Chembl317125

Structural Information

Molecular Formula
C28H42N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CSCC)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C28H42N4O7S/c1-5-38-25(34)15-13-21(12-14-24(29)33)30-27(36)23(18-40-6-2)31-26(35)22(16-19(3)4)32-28(37)39-17-20-10-8-7-9-11-20/h7-11,13,15,19,21-23H,5-6,12,14,16-18H2,1-4H3,(H2,29,33)(H,30,36)(H,31,35)(H,32,37)/b15-13+/t21-,22-,23-/m0/s1
InChIKey
WHEDJYQEATVKGB-HWHSZQRNSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2R)-3-ethylsulfanyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

578.2774 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.28468 235.6
[M+Na]+ 601.26662 250.6
[M-H]- 577.27012 243.4
[M+NH4]+ 596.31122 246.3
[M+K]+ 617.24056 243.3
[M+H-H2O]+ 561.27466 233.0
[M+HCOO]- 623.27560 226.9
[M+CH3COO]- 637.29125 264.5
[M+Na-2H]- 599.25207 226.9
[M]+ 578.27685 227.7
[M]- 578.27795 227.7
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.