CID 455276

Betulinic acid, 3-o-sulphate

Structural Information

Molecular Formula
C30H48O6S
SMILES
CC(=C)C1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OS(=O)(=O)O)C)C(=O)O
InChI
InChI=1S/C30H48O6S/c1-18(2)19-10-15-30(25(31)32)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(36-37(33,34)35)26(3,4)21(27)11-14-29(22,28)7/h19-24H,1,8-17H2,2-7H3,(H,31,32)(H,33,34,35)/t19?,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
InChIKey
YFXBKUYUDSKMET-XWQRYOGZSA-N
Compound name
(3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-9-sulfooxy-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.31714 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.32442 220.8
[M+Na]+ 559.30636 223.1
[M-H]- 535.30986 219.4
[M+NH4]+ 554.35096 239.6
[M+K]+ 575.28030 219.2
[M+H-H2O]+ 519.31440 217.7
[M+HCOO]- 581.31534 212.7
[M+CH3COO]- 595.33099 244.7
[M+Na-2H]- 557.29181 222.4
[M]+ 536.31659 218.6
[M]- 536.31769 218.6
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.