CID 12838034

Ro13-9904

Structural Information

Molecular Formula
C18H20N8O7S3
SMILES
CN1C(=NC(=O)C(=O)N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=NC(SC4)N)SC2)C(=O)O
InChI
InChI=1S/C18H20N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h9,15,17H,3-5,19H2,1-2H3,(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-,17?/m1/s1
InChIKey
HOEQLMIKPWUSCU-QXODUEAOSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-2,5-dihydro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(2-methyl-5,6-dioxo-1H-1,2,4-triazin-3-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

7223
References

0
Patents

556.0617 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.06898 214.5
[M+Na]+ 579.05092 213.4
[M-H]- 555.05442 213.1
[M+NH4]+ 574.09552 206.5
[M+K]+ 595.02486 210.7
[M+H-H2O]+ 539.05896 199.5
[M+HCOO]- 601.05990 210.1
[M+CH3COO]- 615.07555 252.2
[M+Na-2H]- 577.03637 211.3
[M]+ 556.06115 222.6
[M]- 556.06225 222.6
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

No patent data available for this compound.