CID 470712

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

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(C(C(=O)[C@@H](C5(C)C)O)O)C)C)C2[C@]1(C)O)C)C(=O)O
InChI
InChI=1S/C30H46O6/c1-16-10-13-30(24(34)35)15-14-26(4)17(21(30)29(16,7)36)8-9-19-27(26,5)12-11-18-25(2,3)22(32)20(31)23(33)28(18,19)6/h8,16,18-19,21-23,32-33,36H,9-15H2,1-7H3,(H,34,35)/t16-,18?,19?,21?,22+,23?,26-,27-,28+,29-,30+/m1/s1
InChIKey
VBLIMTVKFVIDFU-HCQLQJSZSA-N
Compound name
(1R,2R,4aS,6aS,6bR,10R,12aR)-1,10,12-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-11-oxo-3,4,5,6,6a,7,8,8a,10,12,13,14b-dodecahydro-2H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.32944 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 217.4
[M+Na]+ 525.31866 224.0
[M-H]- 501.32216 216.4
[M+NH4]+ 520.36326 237.2
[M+K]+ 541.29260 219.3
[M+H-H2O]+ 485.32670 211.0
[M+HCOO]- 547.32764 212.2
[M+CH3COO]- 561.34329 242.0
[M+Na-2H]- 523.30411 217.7
[M]+ 502.32889 212.3
[M]- 502.32999 212.3
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.