CID 469741

(4r,4as,6as,6br,8ar,11s,14as)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1h-picen-3-one

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@H]1C(=O)CCC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@@](CC5)(C)CO)CO)C)C)C)C
InChI
InChI=1S/C30H50O3/c1-20-21(33)7-8-22-26(20,3)10-9-23-27(22,4)12-13-29(6)24-17-25(2,18-31)11-15-30(24,19-32)16-14-28(23,29)5/h20,22-24,31-32H,7-19H2,1-6H3/t20-,22?,23?,24?,25-,26+,27-,28+,29-,30+/m0/s1
InChIKey
ZMSNKXDPESNSSS-JQOMHGKJSA-N
Compound name
(4R,4aS,6aS,6bR,8aR,11S,14aS)-8a,11-bis(hydroxymethyl)-4,4a,6a,6b,11,14a-hexamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 214.4
[M+Na]+ 481.36522 218.8
[M-H]- 457.36872 214.9
[M+NH4]+ 476.40982 236.6
[M+K]+ 497.33916 212.2
[M+H-H2O]+ 441.37326 204.2
[M+HCOO]- 503.37420 211.4
[M+CH3COO]- 517.38985 218.6
[M+Na-2H]- 479.35067 214.1
[M]+ 458.37545 205.8
[M]- 458.37655 205.8
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.