CID 52931487

Petrostanol

Structural Information

Molecular Formula
C29H50O
SMILES
C[C@@H]1C[C@H]1[C@H](C)CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)O)C)C
InChI
InChI=1S/C29H50O/c1-18(24-16-20(24)3)6-7-19(2)25-10-11-26-23-9-8-21-17-22(30)12-14-28(21,4)27(23)13-15-29(25,26)5/h18-27,30H,6-17H2,1-5H3/t18-,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1
InChIKey
DSCWSZBNGFQSCJ-RNFVLPFXSA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-[(1R,2R)-2-methylcyclopropyl]hexan-2-yl]-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

2
Patents

414.38617 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.393446 205.7
[M+Na]+ 437.375388 207.4
[M-H]- 413.378894 210.1
[M+NH4]+ 432.419993 219.0
[M+K]+ 453.349328 201.7
[M+H-H2O]+ 397.383430 199.7
[M+HCOO]- 459.384371 207.3
[M+CH3COO]- 473.400021 210.6
[M+Na-2H]- 435.360836 198.0
[M]+ 414.38562142 199.9
[M]- 414.38671858 199.9
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

patents stripe