CID 102315742

(6r,7r)-7-[[(2e)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C22H23N9O5S5
SMILES
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=N/O)/C3=CSC(=N3)N)C(=O)O)SC4=C(C=C(C=C4)CSC(=N)N)CSC(=N)N
InChI
InChI=1S/C22H23N9O5S5/c23-20(24)38-4-8-1-2-11(9(3-8)5-39-21(25)26)41-12-7-37-18-14(17(33)31(18)15(12)19(34)35)29-16(32)13(30-36)10-6-40-22(27)28-10/h1-3,6,14,18,36H,4-5,7H2,(H3,23,24)(H3,25,26)(H2,27,28)(H,29,32)(H,34,35)/b30-13+/t14-,18-/m1/s1
InChIKey
ZFCGALFUDLENDT-GAWQCMHKSA-N
Compound name
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[2,4-bis(carbamimidoylsulfanylmethyl)phenyl]sulfanyl-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

653.04254 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.04982 254.0
[M+Na]+ 676.03176 264.3
[M-H]- 652.03526 254.8
[M+NH4]+ 671.07636 260.0
[M+K]+ 692.00570 260.4
[M+H-H2O]+ 636.03980 242.4
[M+HCOO]- 698.04074 260.7
[M+CH3COO]- 712.05639 272.7
[M+Na-2H]- 674.01721 275.9
[M]+ 653.04199 299.4
[M]- 653.04309 299.4
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.