CID 452848

Weinbersterol disulfate b

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)CO)O)C(C)C
InChI
InChI=1S/C30H52O10S2/c1-17(2)29(14-19(29)4)10-8-18(3)27-24(32)13-23-21-7-6-20-12-25(39-41(33,34)35)26(40-42(36,37)38)15-28(20,5)22(21)9-11-30(23,27)16-31/h17-27,31-32H,6-16H2,1-5H3,(H,33,34,35)(H,36,37,38)/t18?,19?,20-,21?,22?,23?,24-,25-,26-,27-,28-,29?,30+/m0/s1
InChIKey
USJRJXMGUMEVEB-INEALCQFSA-N
Compound name
[(2S,3S,5S,10S,13R,16S,17R)-16-hydroxy-13-(hydroxymethyl)-10-methyl-17-[4-(2-methyl-1-propan-2-ylcyclopropyl)butan-2-yl]-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

0
References

0
Patents

636.3002 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.30748 223.1
[M+Na]+ 659.28942 221.2
[M-H]- 635.29292 219.7
[M+NH4]+ 654.33402 227.0
[M+K]+ 675.26336 220.6
[M+H-H2O]+ 619.29746 225.6
[M+HCOO]- 681.29840 209.1
[M+CH3COO]- 695.31405 255.6
[M+Na-2H]- 657.27487 228.7
[M]+ 636.29965 230.0
[M]- 636.30075 230.0
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.