CID 9937581

(6r,7r)-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C20H25N7O4S4
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSCCN=C(N)N)C(=O)O)SC3=CC=CC=C3CSC(=N)N
InChI
InChI=1S/C20H25N7O4S4/c21-19(22)25-5-6-32-9-13(28)26-14-16(29)27-15(18(30)31)12(8-33-17(14)27)35-11-4-2-1-3-10(11)7-34-20(23)24/h1-4,14,17H,5-9H2,(H3,23,24)(H,26,28)(H,30,31)(H4,21,22,25)/t14-,17-/m1/s1
InChIKey
AMKVWBHXJRHCAZ-RHSMWYFYSA-N
Compound name
(6R,7R)-3-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-7-[[2-[2-(diaminomethylideneamino)ethylsulfanyl]acetyl]amino]-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

555.0851 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.09238 212.3
[M+Na]+ 578.07432 204.1
[M-H]- 554.07782 206.9
[M+NH4]+ 573.11892 205.1
[M+K]+ 594.04826 198.0
[M+H-H2O]+ 538.08236 193.0
[M+HCOO]- 600.08330 204.2
[M+CH3COO]- 614.09895 259.9
[M+Na-2H]- 576.05977 212.3
[M]+ 555.08455 211.5
[M]- 555.08565 211.5
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.