PubChemLite - Sshb (C29H50O6)

Structural Information

Molecular Formula

SMILES

CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2COC(=O)C4C3(CC(C(C4)O)O)C)C)O)O

InChI

InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3

InChIKey

HJIKODJJEORHMZ-UHFFFAOYSA-N

Compound name

15-(5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl)-4,5-dihydroxy-2,16-dimethyl-9-oxatetracyclo[9.7.0.02,7.012,16]octadecan-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]+	495.36803	218.8
[M+Na]+	517.34997	216.8
[M-H]-	493.35347	218.3
[M+NH4]+	512.39457	229.6
[M+K]+	533.32391	217.4
[M+H-H2O]+	477.35801	216.4
[M+HCOO]-	539.35895	214.3
[M+CH3COO]-	553.37460	239.6
[M+Na-2H]-	515.33542	209.4
[M]+	494.36020	210.1
[M]-	494.36130	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.36803

218.8

[M+Na]+

517.34997

216.8

[M-H]-

493.35347

218.3

[M+NH4]+

512.39457

229.6

[M+K]+

533.32391

217.4

[M+H-H2O]+

477.35801

216.4

[M+HCOO]-

539.35895

214.3

[M+CH3COO]-

553.37460

239.6

[M+Na-2H]-

515.33542

209.4

[M]+

494.36020

210.1

[M]-

494.36130

210.1

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

Sshb

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe