CID 11527685

(6r,7r)-3-[[(3s)-1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyloxymethyl]-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Structural Information

Molecular Formula
C29H26F2N6O9S
SMILES
C1CN(C[C@H]1NC(=O)OCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CC#N)SC2)C(=O)O)C4=C(C=C5C(=C4F)N(C=C(C5=O)C(=O)O)C6CC6)F
InChI
InChI=1S/C29H26F2N6O9S/c30-17-7-15-22(36(14-1-2-14)9-16(24(15)39)27(41)42)19(31)23(17)35-6-4-13(8-35)33-29(45)46-10-12-11-47-26-20(34-18(38)3-5-32)25(40)37(26)21(12)28(43)44/h7,9,13-14,20,26H,1-4,6,8,10-11H2,(H,33,45)(H,34,38)(H,41,42)(H,43,44)/t13-,20+,26+/m0/s1
InChIKey
UTMBXIHIDJLCKA-JCKKSSKCSA-N
Compound name
(6R,7R)-3-[[(3S)-1-(3-carboxy-1-cyclopropyl-6,8-difluoro-4-oxoquinolin-7-yl)pyrrolidin-3-yl]carbamoyloxymethyl]-7-[(2-cyanoacetyl)amino]-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

0
References

0
Patents

672.145 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.15228 242.0
[M+Na]+ 695.13422 246.9
[M-H]- 671.13772 244.1
[M+NH4]+ 690.17882 230.9
[M+K]+ 711.10816 242.5
[M+H-H2O]+ 655.14226 224.4
[M+HCOO]- 717.14320 240.7
[M+CH3COO]- 731.15885 277.3
[M+Na-2H]- 693.11967 267.3
[M]+ 672.14445 248.0
[M]- 672.14555 248.0
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

No patent data available for this compound.