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]+ 473.362536 217.6
[M+Na]+ 495.344478 221.6
[M-H]- 471.347984 217.1
[M+NH4]+ 490.389083 237.0
[M+K]+ 511.318418 215.6
[M+H-H2O]+ 455.352520 209.1
[M+HCOO]- 517.353461 213.5
[M+CH3COO]- 531.369111 221.3
[M+Na-2H]- 493.329926 216.0
[M]+ 472.35471142 209.5
[M]- 472.35580858 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.