CID 3002170

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

Structural Information

Molecular Formula
C30H46O5
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(C[C@H](C(=O)C5(C)C)O)C)C)C2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20?,21-,22?,26+,27-,28-,29-,30+/m1/s1
InChIKey
LJORXTIGOHMBOS-DYAXIYKESA-N
Compound name
(1R,2R,4aS,6aR,6aS,6bR,11R,12aR)-1,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

486.33453 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.34181 214.8
[M+Na]+ 509.32375 221.1
[M-H]- 485.32725 214.9
[M+NH4]+ 504.36835 235.6
[M+K]+ 525.29769 215.9
[M+H-H2O]+ 469.33179 207.1
[M+HCOO]- 531.33273 211.0
[M+CH3COO]- 545.34838 240.1
[M+Na-2H]- 507.30920 215.0
[M]+ 486.33398 209.1
[M]- 486.33508 209.1
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.