CID 46195832

Cefiderocol

Structural Information

Molecular Formula
C30H35ClN7O10S2
SMILES
CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O
InChI
InChI=1S/C30H34ClN7O10S2/c1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31/h5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47)/p+1/t20-,26-/m1/s1
InChIKey
DBPPRLRVDVJOCL-FQRUVTKNSA-O
Compound name
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

463
References

473
Patents

752.15753 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.16481 236.5
[M+Na]+ 775.14675 246.0
[M-H]- 751.15025 235.5
[M+NH4]+ 770.19135 241.3
[M+K]+ 791.12069 239.9
[M+H-H2O]+ 735.15479 220.5
[M+HCOO]- 797.15573 242.6
[M+CH3COO]- 811.17138 275.9
[M+Na-2H]- 773.13220 254.7
[M]+ 752.15698 276.4
[M]- 752.15808 276.4
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

patents stripe