CID 132529879

(3s,4s,5s,8r,9s,10s,11s,13r,14r,17r)-4,10,13-trimethyl-17-[(e,2r,5r)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8,11-triol

Structural Information

Molecular Formula
C30H52O3
SMILES
C[C@H]1[C@@H]2CC[C@]3([C@@H]4CC[C@@H]([C@]4(C[C@@H]([C@@H]3[C@]2(CC[C@@H]1O)C)O)C)[C@H](C)/C=C(\C)/[C@H](C)C(C)C)O
InChI
InChI=1S/C30H52O3/c1-17(2)20(5)18(3)15-19(4)22-9-10-26-29(22,8)16-25(32)27-28(7)13-12-24(31)21(6)23(28)11-14-30(26,27)33/h15,17,19-27,31-33H,9-14,16H2,1-8H3/b18-15+/t19-,20-,21+,22-,23+,24+,25+,26-,27-,28+,29-,30-/m1/s1
InChIKey
PJTIQGJYYUVZGJ-LIUMCWOGSA-N
Compound name
(3S,4S,5S,8R,9S,10S,11S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R,5R)-4,5,6-trimethylhept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,8,11-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.39163 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.39891 219.7
[M+Na]+ 483.38085 220.2
[M-H]- 459.38435 218.1
[M+NH4]+ 478.42545 236.9
[M+K]+ 499.35479 214.4
[M+H-H2O]+ 443.38889 216.1
[M+HCOO]- 505.38983 216.7
[M+CH3COO]- 519.40548 237.2
[M+Na-2H]- 481.36630 209.9
[M]+ 460.39108 211.2
[M]- 460.39218 211.2
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.