CID 3065379

107837-12-7

Structural Information

Molecular Formula
C28H28N7O8S3
SMILES
C[N+]1=C2CCCC2=C(C=C1)SCC3=C(N4[C@H]([C@H](C4=O)NC(=O)C(C5=CSC(=N5)N)NC(=O)C6=CC(=O)C(=CN6O)O)SC3)C(=O)O
InChI
InChI=1S/C28H27N7O8S3/c1-33-6-5-19(13-3-2-4-15(13)33)44-9-12-10-45-26-21(25(40)35(26)22(12)27(41)42)32-24(39)20(14-11-46-28(29)30-14)31-23(38)16-7-17(36)18(37)8-34(16)43/h5-8,11,20-21,26,43H,2-4,9-10H2,1H3,(H5-,29,30,31,32,37,38,39,41,42)/p+1/t20?,21-,26-/m0/s1
InChIKey
MEIQRNPBFBKDQZ-ZVTMKPAUSA-O
Compound name
(6S,7S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-[(1,5-dihydroxy-4-oxopyridine-2-carbonyl)amino]acetyl]amino]-3-[(1-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-1-ium-4-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.11615 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.12343 249.5
[M+Na]+ 709.10537 257.0
[M+NH4]+ 704.14997 253.5
[M+K]+ 725.07931 253.5
[M-H]- 685.10887 247.6
[M+Na-2H]- 707.09082 264.8
[M]+ 686.11560 251.9
[M]- 686.11670 251.9
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.