CID 9589110

134481-45-1

Structural Information

Molecular Formula
C20H22N7O5S3
SMILES
CN[N+]1=CC=C(C=C1)SCC2=C(N3[C@H]([C@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O
InChI
InChI=1S/C20H21N7O5S3/c1-22-26-5-3-11(4-6-26)33-7-10-8-34-18-14(17(29)27(18)15(10)19(30)31)24-16(28)13(25-32-2)12-9-35-20(21)23-12/h3-6,9,14,18,22H,7-8H2,1-2H3,(H3-,21,23,24,28,30,31)/p+1/b25-13+/t14-,18-/m0/s1
InChIKey
YGZBICVUJJAZOG-MQMOSTEBSA-O
Compound name
(6S,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[1-(methylamino)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

536.0845 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.09178 206.2
[M+Na]+ 559.07372 203.4
[M-H]- 535.07722 207.9
[M+NH4]+ 554.11832 201.2
[M+K]+ 575.04766 195.8
[M+H-H2O]+ 519.08176 191.6
[M+HCOO]- 581.08270 205.9
[M+CH3COO]- 595.09835 245.0
[M+Na-2H]- 557.05917 208.1
[M]+ 536.08395 212.3
[M]- 536.08505 212.3
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.