CID 169502094

6-hydroxyfluvastatin-sulfate

Structural Information

Molecular Formula
C24H26FNO8S
SMILES
CC(C)N1C2=C(C=CC(=C2)OS(=O)(=O)O)C(=C1/C=C/[C@H](C[C@H](CC(=O)O)O)O)C3=CC=C(C=C3)F
InChI
InChI=1S/C24H26FNO8S/c1-14(2)26-21(10-7-17(27)11-18(28)12-23(29)30)24(15-3-5-16(25)6-4-15)20-9-8-19(13-22(20)26)34-35(31,32)33/h3-10,13-14,17-18,27-28H,11-12H2,1-2H3,(H,29,30)(H,31,32,33)/b10-7+/t17-,18-/m1/s1
InChIKey
QYLDVZDZFLYXFM-CVRCPQJVSA-N
Compound name
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-yl-6-sulfooxyindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

507.13632 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.14360 214.6
[M+Na]+ 530.12554 219.1
[M-H]- 506.12904 214.6
[M+NH4]+ 525.17014 219.8
[M+K]+ 546.09948 215.1
[M+H-H2O]+ 490.13358 207.2
[M+HCOO]- 552.13452 220.4
[M+CH3COO]- 566.15017 232.6
[M+Na-2H]- 528.11099 210.3
[M]+ 507.13577 220.3
[M]- 507.13687 220.3
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.