CID 484773

Ibisterol sulfate b

Structural Information

Molecular Formula
C29H48O12S3
SMILES
C[C@H](CCC(=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/C29H48O12S3/c1-17(2)18(3)8-9-19(4)20-10-12-29(7)22-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-27(23,5)21(22)11-13-28(20,29)6/h11,17,19-20,22-26H,3,8-10,12-16H2,1-2,4-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)/t19-,20-,22?,23-,24+,25+,26+,27-,28-,29+/m1/s1
InChIKey
PQFJAEVWVSNFNW-QFZCVFFASA-N
Compound name
[(2S,3S,5S,6S,10S,13R,14S,17R)-10,13,14-trimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-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

684.2308 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.23808 234.1
[M+Na]+ 707.22002 229.5
[M-H]- 683.22352 226.5
[M+NH4]+ 702.26462 239.7
[M+K]+ 723.19396 230.2
[M+H-H2O]+ 667.22806 236.4
[M+HCOO]- 729.22900 217.9
[M+CH3COO]- 743.24465 260.6
[M+Na-2H]- 705.20547 248.4
[M]+ 684.23025 241.0
[M]- 684.23135 241.0
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.