CID 71598196

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

Structural Information

Molecular Formula
C30H48O6
SMILES
C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4[C@]([C@@](CC5)(C)O)(C)O)C(=O)O)C)([C@H](C[C@H](C3(C)C)O)O)C
InChI
InChI=1S/C30H48O6/c1-24(2)18-10-11-26(4)19(28(18,6)21(32)16-20(24)31)9-8-17-22-29(7,36)27(5,35)13-15-30(22,23(33)34)14-12-25(17,26)3/h8,18-22,31-32,35-36H,9-16H2,1-7H3,(H,33,34)/t18?,19?,20-,21+,22?,25-,26-,27+,28+,29+,30-/m1/s1
InChIKey
FKFRIKBCBCICFD-ZTROPNOXSA-N
Compound name
(1S,2S,4aR,6aS,6bR,10R,12S,12aR)-1,2,10,12-tetrahydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

504.3451 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.35238 220.1
[M+Na]+ 527.33432 226.7
[M-H]- 503.33782 217.9
[M+NH4]+ 522.37892 240.7
[M+K]+ 543.30826 222.2
[M+H-H2O]+ 487.34236 213.8
[M+HCOO]- 549.34330 213.5
[M+CH3COO]- 563.35895 239.2
[M+Na-2H]- 525.31977 221.6
[M]+ 504.34455 214.9
[M]- 504.34565 214.9
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.