CID 6476826

Chembl162046

Structural Information

Molecular Formula
C25H32N4O7S
SMILES
CCOC(=O)/C=C/[C@H](CCC(=O)N)NC(=O)[C@@H]1CS[C@@H]2N1C(=O)[C@H](CC2)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C25H32N4O7S/c1-2-35-22(31)13-9-17(8-11-20(26)30)27-23(32)19-15-37-21-12-10-18(24(33)29(19)21)28-25(34)36-14-16-6-4-3-5-7-16/h3-7,9,13,17-19,21H,2,8,10-12,14-15H2,1H3,(H2,26,30)(H,27,32)(H,28,34)/b13-9+/t17-,18-,19-,21-/m0/s1
InChIKey
VYESOQLPINDASG-YLTAMCAHSA-N
Compound name
ethyl (E,4S)-7-amino-4-[[(3R,6S,8aS)-5-oxo-6-(phenylmethoxycarbonylamino)-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carbonyl]amino]-7-oxohept-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.19916 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.20644 221.8
[M+Na]+ 555.18838 219.2
[M-H]- 531.19188 224.5
[M+NH4]+ 550.23298 226.5
[M+K]+ 571.16232 217.1
[M+H-H2O]+ 515.19642 213.2
[M+HCOO]- 577.19736 230.5
[M+CH3COO]- 591.21301 250.5
[M+Na-2H]- 553.17383 215.8
[M]+ 532.19861 222.1
[M]- 532.19971 222.1
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.