Kaa40133 (C30H44O4)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C

InChI

InChI=1S/C30H44O4/c1-25(2)20-8-11-30(7)23(28(20,5)10-9-21(25)32)19(31)14-17-18-15-26(3)16-22(34-24(26)33)27(18,4)12-13-29(17,30)6/h14,18,20-23,32H,8-13,15-16H2,1-7H3

InChIKey

SSHDNSCEQSPWIM-UHFFFAOYSA-N

Compound name

11-hydroxy-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-16,22-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]+	469.33125	209.1
[M+Na]+	491.31319	217.1
[M-H]-	467.31669	211.8
[M+NH4]+	486.35779	233.4
[M+K]+	507.28713	210.3
[M+H-H2O]+	451.32123	198.6
[M+HCOO]-	513.32217	206.6
[M+CH3COO]-	527.33782	215.1
[M+Na-2H]-	489.29864	209.5
[M]+	468.32342	205.2
[M]-	468.32452	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

209.1

[M+Na]+

491.31319

217.1

[M-H]-

467.31669

211.8

[M+NH4]+

486.35779

233.4

[M+K]+

507.28713

210.3

[M+H-H2O]+

451.32123

198.6

[M+HCOO]-

513.32217

206.6

[M+CH3COO]-

527.33782

215.1

[M+Na-2H]-

489.29864

209.5

[M]+

468.32342

205.2

[M]-

468.32452

205.2

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

Kaa40133

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe