CID 131801253

11-hydroxycucurbitadienol

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C
InChI
InChI=1S/C30H50O2/c1-19(2)10-9-11-20(3)21-16-17-28(6)24-14-12-22-23(13-15-25(31)27(22,4)5)30(24,8)26(32)18-29(21,28)7/h10,12,20-21,23-26,31-32H,9,11,13-18H2,1-8H3/t20-,21-,23-,24+,25+,26-,28+,29-,30+/m1/s1
InChIKey
BXJMMHFVUAQJBV-WSZKGZBVSA-N
Compound name
(3S,8S,9R,10R,11R,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

111
Patents

442.38107 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 213.3
[M+Na]+ 465.37029 219.6
[M+NH4]+ 460.41489 226.2
[M+K]+ 481.34423 207.1
[M-H]- 441.37379 214.4
[M+Na-2H]- 463.35574 214.8
[M]+ 442.38052 214.9
[M]- 442.38162 214.9
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

patents stripe