CID 9604851

1-ethyl-6-fluoro-7-[4-[[(3z)-5-fluoro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxo-pyrimidin-4-yl]imino-2-oxo-indolin-1-yl]methyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C34H33F2N7O7S
SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CN4C5=C(C=C(C=C5)F)C(=NC6=NC(=O)N(C=C6)CC7CSC(O7)CO)C4=O)F)C(=O)O
InChI
InChI=1S/C34H33F2N7O7S/c1-2-40-15-23(33(47)48)31(45)22-12-24(36)27(13-26(22)40)41-9-7-39(8-10-41)18-43-25-4-3-19(35)11-21(25)30(32(43)46)37-28-5-6-42(34(49)38-28)14-20-17-51-29(16-44)50-20/h3-6,11-13,15,20,29,44H,2,7-10,14,16-18H2,1H3,(H,47,48)
InChIKey
UFUBPWXVVIWHSU-UHFFFAOYSA-N
Compound name
1-ethyl-6-fluoro-7-[4-[[5-fluoro-3-[1-[[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl]-2-oxopyrimidin-4-yl]imino-2-oxoindol-1-yl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

721.213 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.22028 265.8
[M+Na]+ 744.20222 271.6
[M-H]- 720.20572 273.4
[M+NH4]+ 739.24682 258.6
[M+K]+ 760.17616 264.9
[M+H-H2O]+ 704.21026 253.6
[M+HCOO]- 766.21120 264.4
[M+CH3COO]- 780.22685 266.8
[M+Na-2H]- 742.18767 254.5
[M]+ 721.21245 267.4
[M]- 721.21355 267.4
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

No patent data available for this compound.