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]+ 547.29018 207.7
[M+Na]+ 569.27212 213.3
[M-H]- 545.27562 213.0
[M+NH4]+ 564.31672 209.5
[M+K]+ 585.24606 215.8
[M+H-H2O]+ 529.28016 213.3
[M+HCOO]- 591.28110 211.9
[M+CH3COO]- 605.29675 252.0
[M+Na-2H]- 567.25757 202.5
[M]+ 546.28235 221.1
[M]- 546.28345 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.