PubChemLite - Interiotherin-a (C29H28O8)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=CC3=C(C(=C2C4=C(C5=C(C=C4C([C@@H]1C)OC(=O)C6=CC=CC=C6)OCO5)OC)OC)OCO3

InChI

InChI=1S/C29H28O8/c1-15-10-18-11-20-25(35-13-33-20)27(31-3)22(18)23-19(12-21-26(28(23)32-4)36-14-34-21)24(16(15)2)37-29(30)17-8-6-5-7-9-17/h5-9,11-12,15-16,24H,10,13-14H2,1-4H3/t15-,16+,24?/m0/s1

InChIKey

MBGKPRSARHEFAG-CAFRZEFWSA-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] benzoate

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]+	505.18568	210.6
[M+Na]+	527.16762	215.1
[M-H]-	503.17112	216.1
[M+NH4]+	522.21222	214.2
[M+K]+	543.14156	215.9
[M+H-H2O]+	487.17566	206.2
[M+HCOO]-	549.17660	214.4
[M+CH3COO]-	563.19225	212.4
[M+Na-2H]-	525.15307	204.9
[M]+	504.17785	213.9
[M]-	504.17895	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.18568

210.6

[M+Na]+

527.16762

215.1

[M-H]-

503.17112

216.1

[M+NH4]+

522.21222

214.2

[M+K]+

543.14156

215.9

[M+H-H2O]+

487.17566

206.2

[M+HCOO]-

549.17660

214.4

[M+CH3COO]-

563.19225

212.4

[M+Na-2H]-

525.15307

204.9

[M]+

504.17785

213.9

[M]-

504.17895

213.9

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

Interiotherin-a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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