CID 488251

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

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@H]1[C@@H](C(=O)CC2[C@@]1(CCC3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4C[C@](CC5)(C)C(=O)O)C)C)C)C)C)O
InChI
InChI=1S/C30H48O4/c1-18-23(32)19(31)16-21-27(18,4)9-8-20-28(21,5)13-15-30(7)22-17-26(3,24(33)34)11-10-25(22,2)12-14-29(20,30)6/h18,20-23,32H,8-17H2,1-7H3,(H,33,34)/t18-,20?,21?,22?,23-,25+,26+,27+,28+,29+,30-/m0/s1
InChIKey
SWVZUKMWVDSFBK-TUUAWXPFSA-N
Compound name
(2R,4aS,6aS,6aR,8aS,9R,10S,14aS)-10-hydroxy-2,4a,6a,6a,8a,9,14a-heptamethyl-11-oxo-3,4,5,6,6b,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 213.3
[M+Na]+ 495.34448 218.3
[M-H]- 471.34798 214.0
[M+NH4]+ 490.38908 235.0
[M+K]+ 511.31842 212.9
[M+H-H2O]+ 455.35252 204.6
[M+HCOO]- 517.35346 209.5
[M+CH3COO]- 531.36911 238.9
[M+Na-2H]- 493.32993 212.5
[M]+ 472.35471 205.6
[M]- 472.35581 205.6
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.