CID 9571072

Cefdaloxime

Structural Information

Molecular Formula
C14H15N5O6S2
SMILES
COCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O
InChI
InChI=1S/C14H15N5O6S2/c1-25-2-5-3-26-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-27-14(15)16-6/h4,8,12,24H,2-3H2,1H3,(H2,15,16)(H,17,20)(H,22,23)/b18-7-/t8-,12-/m1/s1
InChIKey
HOGISBSFFHDTRM-GHXIOONMSA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(methoxymethyl)-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

11
References

3121
Patents

413.0464 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05368 188.0
[M+Na]+ 436.03562 187.7
[M-H]- 412.03912 188.7
[M+NH4]+ 431.08022 189.4
[M+K]+ 452.00956 188.2
[M+H-H2O]+ 396.04366 172.9
[M+HCOO]- 458.04460 193.1
[M+CH3COO]- 472.06025 227.9
[M+Na-2H]- 434.02107 184.5
[M]+ 413.04585 197.2
[M]- 413.04695 197.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe