CID 102515047

80735-22-4

Structural Information

Molecular Formula
C31H52O
SMILES
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)C)C(=C)C
InChI
InChI=1S/C31H52O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h21-25,28,32H,2,9-19H2,1,3-8H3/t21-,22+,23+,24-,25+,28+,29+,30-,31+/m1/s1
InChIKey
UULZCTIPCNJXAT-HRAIJHJPSA-N
Compound name
(3S,4S,5S,10S,13R,14R,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-6-en-2-yl]-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

440.40182 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.40910 217.6
[M+Na]+ 463.39104 219.0
[M-H]- 439.39454 218.7
[M+NH4]+ 458.43564 236.9
[M+K]+ 479.36498 211.9
[M+H-H2O]+ 423.39908 211.5
[M+HCOO]- 485.40002 219.5
[M+CH3COO]- 499.41567 237.9
[M+Na-2H]- 461.37649 209.3
[M]+ 440.40127 211.3
[M]- 440.40237 211.3
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.