35738-25-1 (C32H48O5)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C4C(O4)C56C3(CCC7(C5CC(CC7)(C)C)C(=O)O6)C)C)C

InChI

InChI=1S/C32H48O5/c1-18(33)35-21-10-11-28(6)19(27(21,4)5)9-12-29(7)23(28)22-24(36-22)32-20-17-26(2,3)13-15-31(20,25(34)37-32)16-14-30(29,32)8/h19-24H,9-17H2,1-8H3

InChIKey

RJEUVXAJCYTMIC-UHFFFAOYSA-N

Compound name

(6,10,10,14,15,21,21-heptamethyl-25-oxo-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-9-yl) acetate

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]+	513.357436	213.0
[M+Na]+	535.339378	220.2
[M-H]-	511.342884	219.5
[M+NH4]+	530.383983	230.7
[M+K]+	551.313318	221.0
[M+H-H2O]+	495.347420	204.4
[M+HCOO]-	557.348361	206.3
[M+CH3COO]-	571.364011	218.5
[M+Na-2H]-	533.324826	213.2
[M]+	512.34961142	215.5
[M]-	512.35070858	215.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.357436

213.0

[M+Na]+

535.339378

220.2

[M-H]-

511.342884

219.5

[M+NH4]+

530.383983

230.7

[M+K]+

551.313318

221.0

[M+H-H2O]+

495.347420

204.4

[M+HCOO]-

557.348361

206.3

[M+CH3COO]-

571.364011

218.5

[M+Na-2H]-

533.324826

213.2

[M]+

512.34961142

215.5

[M]-

512.35070858

215.5

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

35738-25-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe