CID 49768142

[(3ar,6as,7r,10r,10ar,10bs)-8-acetoxy-3a,10a-dihydroxy-7-isopropenyl-2,10-dimethyl-3-oxo-6a,7,10,10b-tetrahydro-4h-benzo[e]azulen-5-yl]methyl (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C40H58O7
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC1=C[C@H]2[C@@H](C(=C[C@H]([C@@]2([C@@H]3C=C(C(=O)[C@]3(C1)O)C)O)C)OC(=O)C)C(=C)C
InChI
InChI=1S/C40H58O7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(42)46-27-32-25-33-37(28(2)3)34(47-31(6)41)24-30(5)40(33,45)35-23-29(4)38(43)39(35,44)26-32/h11-12,14-15,23-25,30,33,35,37,44-45H,2,7-10,13,16-22,26-27H2,1,3-6H3/b12-11-,15-14-/t30-,33+,35-,37+,39-,40-/m1/s1
InChIKey
SDUZSGUIKGFALE-QXQOOUNJSA-N
Compound name
[(3aR,6aS,7R,10R,10aR,10bS)-8-acetyloxy-3a,10a-dihydroxy-2,10-dimethyl-3-oxo-7-prop-1-en-2-yl-6a,7,10,10b-tetrahydro-4H-benzo[e]azulen-5-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

650.4183 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.42558 259.1
[M+Na]+ 673.40752 258.8
[M-H]- 649.41102 259.8
[M+NH4]+ 668.45212 266.0
[M+K]+ 689.38146 255.8
[M+H-H2O]+ 633.41556 254.4
[M+HCOO]- 695.41650 265.0
[M+CH3COO]- 709.43215 267.8
[M+Na-2H]- 671.39297 248.6
[M]+ 650.41775 263.5
[M]- 650.41885 263.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.