CID 42608409

Lmst01030146

Structural Information

Molecular Formula
C29H52O
SMILES
C[C@H]1[C@@H]2CCC3C4CC[C@@H]([C@]4(CCC3[C@]2(CC[C@@H]1O)C)C)C(C)CCC(C)C(C)C
InChI
InChI=1S/C29H52O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-27,30H,8-17H2,1-7H3/t19?,20?,21-,22?,23+,24-,25?,26?,27-,28+,29-/m0/s1
InChIKey
ATSOHKZZFSOWDR-ZIGXBGEJSA-N
Compound name
(3S,4S,5S,10R,13R,17R)-17-(5,6-dimethylheptan-2-yl)-4,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.40182 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.40910 213.9
[M+Na]+ 439.39104 213.6
[M-H]- 415.39454 214.6
[M+NH4]+ 434.43564 232.2
[M+K]+ 455.36498 207.4
[M+H-H2O]+ 399.39908 207.8
[M+HCOO]- 461.40002 214.8
[M+CH3COO]- 475.41567 233.7
[M+Na-2H]- 437.37649 204.2
[M]+ 416.40127 205.6
[M]- 416.40237 205.6
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.