CID 3003138

Ibisterol sulfate c

Structural Information

Molecular Formula
C30H50O12S3
SMILES
C[C@H](CCC(=C)C(C)(C)C)[C@H]1CC[C@@]2([C@@]1(CC=C3C2C[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)C
InChI
InChI=1S/C30H50O12S3/c1-18(9-10-19(2)27(3,4)5)20-11-13-30(8)22-15-24(40-43(31,32)33)23-16-25(41-44(34,35)36)26(42-45(37,38)39)17-28(23,6)21(22)12-14-29(20,30)7/h12,18,20,22-26H,2,9-11,13-17H2,1,3-8H3,(H,31,32,33)(H,34,35,36)(H,37,38,39)/t18-,20-,22?,23-,24+,25+,26+,28-,29-,30+/m1/s1
InChIKey
BINAUFPVSICZTQ-ORVROXHTSA-N
Compound name
[(2S,3S,5S,6S,10S,13R,14S,17R)-17-[(2R)-6,6-dimethyl-5-methylideneheptan-2-yl]-10,13,14-trimethyl-2,3-disulfooxy-1,2,3,4,5,6,7,8,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.24646 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.25374 238.3
[M+Na]+ 721.23568 233.7
[M-H]- 697.23918 230.6
[M+NH4]+ 716.28028 243.5
[M+K]+ 737.20962 234.6
[M+H-H2O]+ 681.24372 240.7
[M+HCOO]- 743.24466 221.7
[M+CH3COO]- 757.26031 262.1
[M+Na-2H]- 719.22113 255.4
[M]+ 698.24591 245.4
[M]- 698.24701 245.4
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.