CID 132942036

(3s,7s,8s,9s,10r,13r,14s,17r)-17-[(2r,5s)-5,6-dimethylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

Structural Information

Molecular Formula
C29H50O2
SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OC)C
InChI
InChI=1S/C29H50O2/c1-18(2)19(3)8-9-20(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31-7/h17-20,22-27,30H,8-16H2,1-7H3/t19-,20+,22-,23+,24-,25-,26+,27-,28-,29+/m0/s1
InChIKey
ZBSBIRUYAOCBGI-YJCHKMCDSA-N
Compound name
(3S,7S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-7-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.38107 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.38835 215.8
[M+Na]+ 453.37029 216.3
[M-H]- 429.37379 216.9
[M+NH4]+ 448.41489 233.5
[M+K]+ 469.34423 210.8
[M+H-H2O]+ 413.37833 209.5
[M+HCOO]- 475.37927 218.3
[M+CH3COO]- 489.39492 235.3
[M+Na-2H]- 451.35574 207.4
[M]+ 430.38052 210.5
[M]- 430.38162 210.5
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.