CID 11363169

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

Structural Information

Molecular Formula
C29H48O4
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(C[C@H]([C@H]1O)O)C)O)C)[C@H](C)/C=C/C(=C)C(C)C)O
InChI
InChI=1S/C29H48O4/c1-16(2)17(3)8-9-18(4)20-10-11-24-27(20,6)15-23(31)26-28(7)14-22(30)25(32)19(5)21(28)12-13-29(24,26)33/h8-9,16,18-26,30-33H,3,10-15H2,1-2,4-7H3/b9-8+/t18-,19+,20-,21+,22-,23+,24-,25+,26-,27-,28+,29-/m1/s1
InChIKey
KGGHMZWSJHYAPD-ODSJBIEFSA-N
Compound name
(2R,3S,4S,5S,8R,9S,10S,11S,13R,14R,17R)-4,10,13-trimethyl-17-[(E,2R)-6-methyl-5-methylidenehept-3-en-2-yl]-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-2,3,8,11-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.35526 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 217.1
[M+Na]+ 483.34448 218.9
[M-H]- 459.34798 214.6
[M+NH4]+ 478.38908 233.9
[M+K]+ 499.31842 212.4
[M+H-H2O]+ 443.35252 214.2
[M+HCOO]- 505.35346 214.2
[M+CH3COO]- 519.36911 234.4
[M+Na-2H]- 481.32993 208.6
[M]+ 460.35471 208.6
[M]- 460.35581 208.6
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.