CID 72025

Fomidacillin

Structural Information

Molecular Formula
C24H28N6O10S
SMILES
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC(=C(C=C2)O)O)C(=O)N[C@]3([C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O)NC=O
InChI
InChI=1S/C24H28N6O10S/c1-4-28-7-8-29(18(36)17(28)35)22(40)26-14(11-5-6-12(32)13(33)9-11)16(34)27-24(25-10-31)20(39)30-15(19(37)38)23(2,3)41-21(24)30/h5-6,9-10,14-15,21,32-33H,4,7-8H2,1-3H3,(H,25,31)(H,26,40)(H,27,34)(H,37,38)/t14-,15+,21-,24-/m1/s1
InChIKey
BLHZPPIRNRDRSC-HSDAMQNGSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl]amino]-6-formamido-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

94
Patents

592.15875 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.16603 221.2
[M+Na]+ 615.14797 225.1
[M-H]- 591.15147 216.6
[M+NH4]+ 610.19257 222.0
[M+K]+ 631.12191 216.2
[M+H-H2O]+ 575.15601 204.4
[M+HCOO]- 637.15695 224.0
[M+CH3COO]- 651.17260 262.7
[M+Na-2H]- 613.13342 236.9
[M]+ 592.15820 237.5
[M]- 592.15930 237.5
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