CID 3010928

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

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O)C)C)C2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-18-9-14-30(25(33)34)16-15-28(5)20(24(30)19(18)2)7-8-22-26(3)12-11-23(32)27(4,17-31)21(26)10-13-29(22,28)6/h7,18-19,21-24,31-32H,8-17H2,1-6H3,(H,33,34)/t18-,19+,21?,22?,23+,24?,26+,27-,28-,29-,30+/m1/s1
InChIKey
NZCULBURCGAPSF-APFBHAFSSA-N
Compound name
(1S,2R,4aS,6aS,6bR,9S,10S,12aR)-10-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 217.6
[M+Na]+ 495.34448 221.6
[M-H]- 471.34798 217.1
[M+NH4]+ 490.38908 237.0
[M+K]+ 511.31842 215.6
[M+H-H2O]+ 455.35252 209.1
[M+HCOO]- 517.35346 213.5
[M+CH3COO]- 531.36911 221.3
[M+Na-2H]- 493.32993 216.0
[M]+ 472.35471 209.5
[M]- 472.35581 209.5
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.