CID 145998412

3,12-o-diacetyl-7-o-angeloyl-8-methoxyingol

Structural Information

Molecular Formula
C30H42O9
SMILES
C/C=C(/C)\C(=O)O[C@H]\1[C@H]([C@H]2[C@H](C2(C)C)[C@@H]([C@H](C(=O)[C@@]34C[C@@H]([C@@H]([C@@]3(O4)/C=C1\C)OC(=O)C)C)C)OC(=O)C)OC
InChI
InChI=1S/C30H42O9/c1-11-14(2)27(34)38-22-15(3)12-30-26(37-19(7)32)16(4)13-29(30,39-30)25(33)17(5)23(36-18(6)31)20-21(24(22)35-10)28(20,8)9/h11-12,16-17,20-24,26H,13H2,1-10H3/b14-11-,15-12+/t16-,17+,20-,21+,22+,23+,24-,26-,29-,30-/m0/s1
InChIKey
TYBOWMPGVAEWCC-ATRPNUHZSA-N
Compound name
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-4,13-diacetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-9-yl] (Z)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2829 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.290176 207.7
[M+Na]+ 569.272118 213.3
[M-H]- 545.275624 213.0
[M+NH4]+ 564.316723 209.5
[M+K]+ 585.246058 215.8
[M+H-H2O]+ 529.280160 213.3
[M+HCOO]- 591.281101 211.9
[M+CH3COO]- 605.296751 252.0
[M+Na-2H]- 567.257566 202.5
[M]+ 546.28235142 221.1
[M]- 546.28344858 221.1
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.