CID 171120326

Halistanol sulfonic acid d

Structural Information

Molecular Formula
C26H46O12S3
SMILES
C[C@H](CCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@@H]4[C@@]3(C[C@@H]([C@H](C4)OS(=O)(=O)O)OS(=O)(=O)O)C)OS(=O)(=O)O)C
InChI
InChI=1S/C26H46O12S3/c1-15(2)6-7-16(3)18-8-9-19-17-12-22(36-39(27,28)29)21-13-23(37-40(30,31)32)24(38-41(33,34)35)14-26(21,5)20(17)10-11-25(18,19)4/h15-24H,6-14H2,1-5H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)/t16-,17+,18-,19+,20+,21-,22+,23+,24+,25-,26-/m1/s1
InChIKey
KTUJXITZABTSEN-DVOUHLLHSA-N
Compound name
[(2S,3S,5S,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3-disulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.21515 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.22243 228.5
[M+Na]+ 669.20437 223.8
[M-H]- 645.20787 221.4
[M+NH4]+ 664.24897 234.0
[M+K]+ 685.17831 224.1
[M+H-H2O]+ 629.21241 229.8
[M+HCOO]- 691.21335 212.8
[M+CH3COO]- 705.22900 253.7
[M+Na-2H]- 667.18982 240.8
[M]+ 646.21460 233.7
[M]- 646.21570 233.7
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.