CID 50925452

Solomonsterol a

Structural Information

Molecular Formula
C24H42O12S3
SMILES
C[C@H](CCCOS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)C
InChI
InChI=1S/C24H42O12S3/c1-15(5-4-12-34-37(25,26)27)18-8-9-19-17-7-6-16-13-21(35-38(28,29)30)22(36-39(31,32)33)14-24(16,3)20(17)10-11-23(18,19)2/h15-22H,4-14H2,1-3H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)/t15-,16+,17+,18-,19+,20+,21+,22+,23-,24+/m1/s1
InChIKey
BZAVQOLQKSXVSH-CJEGRPCNSA-N
Compound name
[(4R)-4-[(2S,3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

618.18384 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.19112 225.1
[M+Na]+ 641.17306 221.3
[M-H]- 617.17656 218.3
[M+NH4]+ 636.21766 231.6
[M+K]+ 657.14700 220.8
[M+H-H2O]+ 601.18110 225.8
[M+HCOO]- 663.18204 211.2
[M+CH3COO]- 677.19769 246.3
[M+Na-2H]- 639.15851 238.4
[M]+ 618.18329 229.7
[M]- 618.18439 229.7
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.