CID 452849

Weinbersterol disulfate a

Structural Information

Molecular Formula
C30H52O10S2
SMILES
CC1CC1(CCC(C)([C@H]2[C@H](CC3[C@@]2(CCC4C3CC[C@@H]5[C@@]4(C[C@@H]([C@H](C5)OS(=O)(=O)O)OS(=O)(=O)O)C)C)O)O)C(C)C
InChI
InChI=1S/C30H52O10S2/c1-17(2)30(15-18(30)3)12-11-29(6,32)26-23(31)14-22-20-8-7-19-13-24(39-41(33,34)35)25(40-42(36,37)38)16-28(19,5)21(20)9-10-27(22,26)4/h17-26,31-32H,7-16H2,1-6H3,(H,33,34,35)(H,36,37,38)/t18?,19-,20?,21?,22?,23-,24-,25-,26-,27-,28-,29?,30?/m0/s1
InChIKey
DNLPVXFQHZAMAQ-KRENUUKMSA-N
Compound name
[(2S,3S,5S,10S,13S,16S,17R)-16-hydroxy-17-[2-hydroxy-4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-10,13-dimethyl-2-sulfooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.3002 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.30748 224.6
[M+Na]+ 659.28942 222.9
[M-H]- 635.29292 221.2
[M+NH4]+ 654.33402 228.5
[M+K]+ 675.26336 222.8
[M+H-H2O]+ 619.29746 227.4
[M+HCOO]- 681.29840 210.2
[M+CH3COO]- 695.31405 255.2
[M+Na-2H]- 657.27487 233.0
[M]+ 636.29965 231.5
[M]- 636.30075 231.5
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

No patent data available for this compound.