CID 6477660

Chembl43385

Structural Information

Molecular Formula
C27H32N4O6S2
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)N2C=CC=C(C2=O)NC(=O)C3SCCS3
InChI
InChI=1S/C27H32N4O6S2/c1-2-37-23(33)13-11-19(10-12-22(28)32)29-24(34)21(17-18-7-4-3-5-8-18)31-14-6-9-20(26(31)36)30-25(35)27-38-15-16-39-27/h3-9,11,13-14,19,21,27H,2,10,12,15-17H2,1H3,(H2,28,32)(H,29,34)(H,30,35)/b13-11+/t19-,21-/m0/s1
InChIKey
VWZTWMQQIUUEMI-MMTLXRNNSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(2S)-2-[3-(1,3-dithiolane-2-carbonylamino)-2-oxopyridin-1-yl]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

572.17633 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.18361 232.7
[M+Na]+ 595.16555 230.0
[M-H]- 571.16905 237.5
[M+NH4]+ 590.21015 234.7
[M+K]+ 611.13949 225.4
[M+H-H2O]+ 555.17359 223.3
[M+HCOO]- 617.17453 238.6
[M+CH3COO]- 631.19018 254.5
[M+Na-2H]- 593.15100 226.4
[M]+ 572.17578 233.6
[M]- 572.17688 233.6
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

No patent data available for this compound.