CID 10300327

Cp-5609

Structural Information

Molecular Formula
C23H22N5O6S
SMILES
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1C3=CN4C=NC(=C4S3)C(=O)C5=C[N+](=CC=C5)CC(=O)N)C(=O)O)[C@@H](C)O
InChI
InChI=1S/C23H21N5O6S/c1-10-15(19(23(33)34)28-18(10)16(11(2)29)21(28)32)13-7-27-9-25-17(22(27)35-13)20(31)12-4-3-5-26(6-12)8-14(24)30/h3-7,9-11,16,18,29H,8H2,1-2H3,(H2-,24,30,33,34)/p+1/t10-,11+,16+,18+/m0/s1
InChIKey
LZKPUSJSJVEXAW-WDXSGGTDSA-O
Compound name
(4S,5R,6S)-3-[7-[1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carbonyl]imidazo[5,1-b][1,3]thiazol-2-yl]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

241
Patents

496.1291 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.13638 218.1
[M+Na]+ 519.11832 221.4
[M-H]- 495.12182 224.0
[M+NH4]+ 514.16292 218.7
[M+K]+ 535.09226 216.6
[M+H-H2O]+ 479.12636 208.8
[M+HCOO]- 541.12730 224.8
[M+CH3COO]- 555.14295 233.9
[M+Na-2H]- 517.10377 211.0
[M]+ 496.12855 230.6
[M]- 496.12965 230.6
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

patents stripe