CID 63046

Dexamethazone metasulfobenzoate sodium

Structural Information

Molecular Formula
C29H33FO9S
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C5=CC(=CC=C5)S(=O)(=O)O)O)C)O)F)C
InChI
InChI=1S/C29H33FO9S/c1-16-11-22-21-8-7-18-13-19(31)9-10-26(18,2)28(21,30)23(32)14-27(22,3)29(16,35)24(33)15-39-25(34)17-5-4-6-20(12-17)40(36,37)38/h4-6,9-10,12-13,16,21-23,32,35H,7-8,11,14-15H2,1-3H3,(H,36,37,38)/t16-,21+,22+,23+,26+,27+,28+,29+/m1/s1
InChIKey
TWQWRHIQRAZHPR-XNXCGYEVSA-N
Compound name
3-[2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]carbonylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

818
Patents

576.1829 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.19018 226.1
[M+Na]+ 599.17212 231.2
[M-H]- 575.17562 227.3
[M+NH4]+ 594.21672 239.8
[M+K]+ 615.14606 228.7
[M+H-H2O]+ 559.18016 221.6
[M+HCOO]- 621.18110 224.1
[M+CH3COO]- 635.19675 246.6
[M+Na-2H]- 597.15757 229.9
[M]+ 576.18235 228.9
[M]- 576.18345 228.9
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