CID 470262

(3r,6as,6bs,8as,11r,14bs)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-ol

Structural Information

Molecular Formula
C30H48O2
SMILES
C[C@]12CC[C@@](CC1[C@@]3(CC=C4C(=CCC5[C@@]4(CC[C@H](C5(C)C)O)C)[C@]3(CC2)C)C)(C)CO
InChI
InChI=1S/C30H48O2/c1-25(2)22-9-8-21-20(28(22,5)12-11-24(25)32)10-13-30(7)23-18-26(3,19-31)14-15-27(23,4)16-17-29(21,30)6/h8,10,22-24,31-32H,9,11-19H2,1-7H3/t22?,23?,24-,26-,27-,28-,29-,30+/m1/s1
InChIKey
UIXJVDGAGQPTFR-HHMNFDOWSA-N
Compound name
(3R,6aS,6bS,8aS,11R,14bS)-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.36542 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.37270 210.1
[M+Na]+ 463.35464 216.3
[M-H]- 439.35814 211.7
[M+NH4]+ 458.39924 233.4
[M+K]+ 479.32858 209.2
[M+H-H2O]+ 423.36268 199.3
[M+HCOO]- 485.36362 209.7
[M+CH3COO]- 499.37927 215.5
[M+Na-2H]- 461.34009 211.0
[M]+ 440.36487 203.3
[M]- 440.36597 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.