PubChemLite - Interiotherin-b (C27H30O9)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)OC1C2=CC3=C(C(=C2C4=C(C5=C(C=C4C[C@@H]([C@]1(C)O)C)OCO5)OC)OC)OCO3

InChI

InChI=1S/C27H30O9/c1-7-13(2)26(28)36-25-16-10-18-22(35-12-33-18)24(31-6)20(16)19-15(8-14(3)27(25,4)29)9-17-21(23(19)30-5)34-11-32-17/h7,9-10,14,25,29H,8,11-12H2,1-6H3/b13-7-/t14-,25?,27-/m0/s1

InChIKey

KIOQRWNZGHZFHB-NZPMZPIASA-N

Compound name

[(12S,13S)-12-hydroxy-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]+	499.19628	218.1
[M+Na]+	521.17822	222.6
[M-H]-	497.18172	221.7
[M+NH4]+	516.22282	222.5
[M+K]+	537.15216	223.5
[M+H-H2O]+	481.18626	214.5
[M+HCOO]-	543.18720	220.4
[M+CH3COO]-	557.20285	219.3
[M+Na-2H]-	519.16367	211.8
[M]+	498.18845	221.7
[M]-	498.18955	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.19628

218.1

[M+Na]+

521.17822

222.6

[M-H]-

497.18172

221.7

[M+NH4]+

516.22282

222.5

[M+K]+

537.15216

223.5

[M+H-H2O]+

481.18626

214.5

[M+HCOO]-

543.18720

220.4

[M+CH3COO]-

557.20285

219.3

[M+Na-2H]-

519.16367

211.8

[M]+

498.18845

221.7

[M]-

498.18955

221.7

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

Interiotherin-b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe