CID 9571079

Fuzlocillin

Structural Information

Molecular Formula
C25H26N6O8S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)N4CCN(C4=O)/N=C/C5=CC=CO5)C(=O)O)C
InChI
InChI=1S/C25H26N6O8S/c1-25(2)18(22(35)36)31-20(34)17(21(31)40-25)27-19(33)16(13-5-7-14(32)8-6-13)28-23(37)29-9-10-30(24(29)38)26-12-15-4-3-11-39-15/h3-8,11-12,16-18,21,32H,9-10H2,1-2H3,(H,27,33)(H,28,37)(H,35,36)/b26-12+/t16-,17-,18+,21-/m1/s1
InChIKey
YSUBQYRZZFVMTL-YNDGFOBUSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-[[3-[(E)-furan-2-ylmethylideneamino]-2-oxoimidazolidine-1-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-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

23
References

461
Patents

570.15326 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.16054 228.8
[M+Na]+ 593.14248 226.4
[M-H]- 569.14598 237.6
[M+NH4]+ 588.18708 226.7
[M+K]+ 609.11642 230.5
[M+H-H2O]+ 553.15052 217.0
[M+HCOO]- 615.15146 236.2
[M+CH3COO]- 629.16711 256.9
[M+Na-2H]- 591.12793 221.3
[M]+ 570.15271 239.5
[M]- 570.15381 239.5
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