PubChemLite - Ixocarpalactone b (C28H38O8)

Structural Information

Molecular Formula

SMILES

CC1C(C2(C(C(C3C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)(C)O)O)OC1=O)C

InChI

InChI=1S/C28H38O8/c1-12-13(2)28(36-22(12)31)23(32)26(5,33)21-17(34-28)11-16-14-10-20-27(35-20)19(30)7-6-18(29)25(27,4)15(14)8-9-24(16,21)3/h6-7,12-17,19-21,23,30,32-33H,8-11H2,1-5H3

InChIKey

RJARWAVNDSGUGC-UHFFFAOYSA-N

Compound name

7,8,18-trihydroxy-3',4',8,10,14-pentamethylspiro[5,20-dioxahexacyclo[11.9.0.02,10.04,9.014,19.019,21]docos-16-ene-6,5'-oxolane]-2',15-dione

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]+	503.26396	206.5
[M+Na]+	525.24590	216.1
[M-H]-	501.24940	213.4
[M+NH4]+	520.29050	220.6
[M+K]+	541.21984	215.3
[M+H-H2O]+	485.25394	204.6
[M+HCOO]-	547.25488	200.5
[M+CH3COO]-	561.27053	213.2
[M+Na-2H]-	523.23135	206.9
[M]+	502.25613	210.6
[M]-	502.25723	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.26396

206.5

[M+Na]+

525.24590

216.1

[M-H]-

501.24940

213.4

[M+NH4]+

520.29050

220.6

[M+K]+

541.21984

215.3

[M+H-H2O]+

485.25394

204.6

[M+HCOO]-

547.25488

200.5

[M+CH3COO]-

561.27053

213.2

[M+Na-2H]-

523.23135

206.9

[M]+

502.25613

210.6

[M]-

502.25723

210.6

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

Ixocarpalactone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe