CID 86575854

(1s,2r,4as,6ar,6ar,6br,8as,11r,12as,14bs)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C30H50O3
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C([C@@H]2[C@H]1C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H](CC5(C)C)O)C)C)C)C(=O)O
InChI
InChI=1S/C30H50O3/c1-18-10-13-30(25(32)33)15-14-28(6)21(24(30)19(18)2)8-9-23-27(5)17-20(31)16-26(3,4)22(27)11-12-29(23,28)7/h18-24,31H,8-17H2,1-7H3,(H,32,33)/t18-,19+,20-,21?,22+,23-,24+,27+,28-,29-,30+/m1/s1
InChIKey
RCCQMFMHVNBYKM-AWTKHQHUSA-N
Compound name
(1S,2R,4aS,6aR,6aR,6bR,8aS,11R,12aS,14bS)-11-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.376 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.38328 214.5
[M+Na]+ 481.36522 218.0
[M-H]- 457.36872 214.8
[M+NH4]+ 476.40982 235.0
[M+K]+ 497.33916 211.9
[M+H-H2O]+ 441.37326 205.5
[M+HCOO]- 503.37420 210.2
[M+CH3COO]- 517.38985 218.4
[M+Na-2H]- 479.35067 211.6
[M]+ 458.37545 204.8
[M]- 458.37655 204.8
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.