CID 11283471

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

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1C(=O)C[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)C)(C)CO)O
InChI
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-19-26(3)10-9-20(33)27(4,16-31)22(26)18(32)15-29(19,28)6/h7,19-23,31,33-34H,8-16H2,1-6H3,(H,35,36)/t19-,20+,21-,22-,23+,26-,27-,28-,29-,30+/m1/s1
InChIKey
XLRKASLFHCWUIP-MFDHCNMKSA-N
Compound name
(1S,4aR,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-1,10-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-8-oxo-3,4,5,6,6a,7,8a,10,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.32944 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 219.4
[M+Na]+ 525.31866 225.1
[M-H]- 501.32216 218.0
[M+NH4]+ 520.36326 238.8
[M+K]+ 541.29260 220.3
[M+H-H2O]+ 485.32670 212.4
[M+HCOO]- 547.32764 214.2
[M+CH3COO]- 561.34329 240.6
[M+Na-2H]- 523.30411 219.9
[M]+ 502.32889 213.8
[M]- 502.32999 213.8
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.