PubChemLite - Artelastocarpin (C30H34O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC(C3)C(C)(C)O)CC=C(C)C)O)C

InChI

InChI=1S/C30H34O7/c1-15(2)7-10-19-25(32)20(11-8-16(3)4)29-24(26(19)33)27(34)21-14-23(30(5,6)35)36-22-13-17(31)9-12-18(22)28(21)37-29/h7-9,12-13,23,31-33,35H,10-11,14H2,1-6H3

InChIKey

RHDAYJFHJLSBED-UHFFFAOYSA-N

Compound name

3,9,11-trihydroxy-6-(2-hydroxypropan-2-yl)-10,12-bis(3-methylbut-2-enyl)-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one

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]+	507.23772	224.1
[M+Na]+	529.21966	229.9
[M-H]-	505.22316	228.3
[M+NH4]+	524.26426	229.3
[M+K]+	545.19360	232.8
[M+H-H2O]+	489.22770	219.0
[M+HCOO]-	551.22864	229.4
[M+CH3COO]-	565.24429	243.3
[M+Na-2H]-	527.20511	222.7
[M]+	506.22989	226.7
[M]-	506.23099	226.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.23772

224.1

[M+Na]+

529.21966

229.9

[M-H]-

505.22316

228.3

[M+NH4]+

524.26426

229.3

[M+K]+

545.19360

232.8

[M+H-H2O]+

489.22770

219.0

[M+HCOO]-

551.22864

229.4

[M+CH3COO]-

565.24429

243.3

[M+Na-2H]-

527.20511

222.7

[M]+

506.22989

226.7

[M]-

506.23099

226.7

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

Artelastocarpin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe