PubChemLite - Ns00045505 (C33H36O7)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C2C(=C(C3=C1OC45C6CC(C=C4C3=O)C(=O)C5(OC6(C)C)CC=C(C)C=O)O)C=CC(O2)(C)C)C

InChI

InChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3

InChIKey

COQAPWLZSHQTKA-UHFFFAOYSA-N

Compound name

4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-enyl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.02,15.02,19.04,13.06,11]docosa-4(13),5,9,11,15-pentaen-19-yl]-2-methylbut-2-enal

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]+	545.25338	219.6
[M+Na]+	567.23532	225.6
[M-H]-	543.23882	221.9
[M+NH4]+	562.27992	235.4
[M+K]+	583.20926	223.2
[M+H-H2O]+	527.24336	209.2
[M+HCOO]-	589.24430	216.1
[M+CH3COO]-	603.25995	224.7
[M+Na-2H]-	565.22077	221.8
[M]+	544.24555	227.7
[M]-	544.24665	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.25338

219.6

[M+Na]+

567.23532

225.6

[M-H]-

543.23882

221.9

[M+NH4]+

562.27992

235.4

[M+K]+

583.20926

223.2

[M+H-H2O]+

527.24336

209.2

[M+HCOO]-

589.24430

216.1

[M+CH3COO]-

603.25995

224.7

[M+Na-2H]-

565.22077

221.8

[M]+

544.24555

227.7

[M]-

544.24665

227.7

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

Ns00045505

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe