CID 5490349

(2s,3ar,3bs,6ar,9ar,9br,10r,11ar)-3a,3b,6,6a,9a,10,11,11a-octahydro-6a-hydroxy-5-(hydroxymethyl)-8,10-dimethyl-11a-(1-methylethenyl)-2-(phenylmethyl)-7h-2,9b-epoxyazuleno[5,4-e]-1,3-benzodioxol-7-one

Structural Information

Molecular Formula
C28H32O6
SMILES
C[C@@H]1C[C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5(CC(=C4)CO)O)C)O[C@](O3)(O2)CC6=CC=CC=C6)C(=C)C
InChI
InChI=1S/C28H32O6/c1-16(2)26-12-18(4)28-21(11-20(15-29)13-25(31)22(28)10-17(3)23(25)30)24(26)32-27(33-26,34-28)14-19-8-6-5-7-9-19/h5-11,18,21-22,24,29,31H,1,12-15H2,2-4H3/t18-,21+,22-,24-,25-,26-,27-,28-/m1/s1
InChIKey
FFKXTXJQZGIKQZ-WAGMVDSNSA-N
Compound name
(1R,2R,6R,10S,11R,13S,15R,17R)-13-benzyl-6-hydroxy-8-(hydroxymethyl)-4,17-dimethyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadeca-3,8-dien-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

60
Patents

464.21988 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.22716 208.2
[M+Na]+ 487.20910 215.5
[M-H]- 463.21260 216.5
[M+NH4]+ 482.25370 225.7
[M+K]+ 503.18304 212.2
[M+H-H2O]+ 447.21714 202.9
[M+HCOO]- 509.21808 212.6
[M+CH3COO]- 523.23373 215.8
[M+Na-2H]- 485.19455 209.2
[M]+ 464.21933 209.1
[M]- 464.22043 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

patents stripe