PubChemLite - Brn 4603272 (C29H48O7)

Structural Information

Molecular Formula

SMILES

CCC(C1C(CC(C2(O1)C=CC(C3(O2)CCC(O3)(C)C4CCC(C(O4)C)(CC)O)O)C)C)C(=O)CC

InChI

InChI=1S/C29H48O7/c1-8-21(22(30)9-2)25-18(4)17-19(5)28(34-25)14-11-23(31)29(36-28)16-15-26(7,35-29)24-12-13-27(32,10-3)20(6)33-24/h11,14,18-21,23-25,31-32H,8-10,12-13,15-17H2,1-7H3

InChIKey

IIJUJSZXIGNQKP-UHFFFAOYSA-N

Compound name

4-[3-(5-ethyl-5-hydroxy-6-methyloxan-2-yl)-15-hydroxy-3,10,12-trimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-en-9-yl]hexan-3-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]+	509.34728	220.6
[M+Na]+	531.32922	223.1
[M-H]-	507.33272	229.0
[M+NH4]+	526.37382	230.7
[M+K]+	547.30316	225.4
[M+H-H2O]+	491.33726	216.3
[M+HCOO]-	553.33820	221.2
[M+CH3COO]-	567.35385	241.8
[M+Na-2H]-	529.31467	217.3
[M]+	508.33945	219.7
[M]-	508.34055	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.34728

220.6

[M+Na]+

531.32922

223.1

[M-H]-

507.33272

229.0

[M+NH4]+

526.37382

230.7

[M+K]+

547.30316

225.4

[M+H-H2O]+

491.33726

216.3

[M+HCOO]-

553.33820

221.2

[M+CH3COO]-

567.35385

241.8

[M+Na-2H]-

529.31467

217.3

[M]+

508.33945

219.7

[M]-

508.34055

219.7

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

Brn 4603272

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe