PubChemLite - Angeloylgomisin-r (C27H30O8)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1[C@@H]([C@H](CC2=CC3=C(C(=C2C4=C(C5=C(C=C14)OCO5)OC)OC)OCO3)C)C

InChI

InChI=1S/C27H30O8/c1-7-13(2)27(28)35-22-15(4)14(3)8-16-9-18-23(33-11-31-18)25(29-5)20(16)21-17(22)10-19-24(26(21)30-6)34-12-32-19/h7,9-10,14-15,22H,8,11-12H2,1-6H3/b13-7-/t14-,15+,22?/m0/s1

InChIKey

RKXVNKMVDVIIQH-XNHSCJNJSA-N

Compound name

[(12R,13S)-3,22-dimethoxy-12,13-dimethyl-5,7,18,20-tetraoxapentacyclo[13.7.0.02,10.04,8.017,21]docosa-1(22),2,4(8),9,15,17(21)-hexaen-11-yl] (Z)-2-methylbut-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	483.20134	212.6
[M+Na]+	505.18328	217.0
[M-H]-	481.18678	216.7
[M+NH4]+	500.22788	216.8
[M+K]+	521.15722	217.8
[M+H-H2O]+	465.19132	208.9
[M+HCOO]-	527.19226	215.7
[M+CH3COO]-	541.20791	214.2
[M+Na-2H]-	503.16873	206.1
[M]+	482.19351	216.1
[M]-	482.19461	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20134

212.6

[M+Na]+

505.18328

217.0

[M-H]-

481.18678

216.7

[M+NH4]+

500.22788

216.8

[M+K]+

521.15722

217.8

[M+H-H2O]+

465.19132

208.9

[M+HCOO]-

527.19226

215.7

[M+CH3COO]-

541.20791

214.2

[M+Na-2H]-

503.16873

206.1

[M]+

482.19351

216.1

[M]-

482.19461

216.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Angeloylgomisin-r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe