CID 135413544

Ceftobiprole medocaril

Structural Information

Molecular Formula
C26H26N8O11S2
SMILES
CC1=C(OC(=O)O1)COC(=O)N2CC[C@H](C2)N3CC/C(=C\C4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=N\O)/C6=NSC(=N6)N)SC4)C(=O)O)/C3=O
InChI
InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,42H,2-5,7-9H2,1H3,(H,28,35)(H,38,39)(H2,27,29,31)/b11-6+,30-15-/t13-,16-,22-/m1/s1
InChIKey
HFTSMHTWUFCYMJ-YIOMYIDASA-N
Compound name
(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-hydroxyiminoacetyl]amino]-3-[(E)-[1-[(3R)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

30
References

546
Patents

690.1163 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.12358 236.3
[M+Na]+ 713.10552 241.6
[M-H]- 689.10902 233.5
[M+NH4]+ 708.15012 238.7
[M+K]+ 729.07946 244.2
[M+H-H2O]+ 673.11356 222.9
[M+HCOO]- 735.11450 239.9
[M+CH3COO]- 749.13015 243.3
[M+Na-2H]- 711.09097 238.3
[M]+ 690.11575 257.8
[M]- 690.11685 257.8
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