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	214.5
[M+Na]+	517.34997	214.9
[M+NH4]+	512.39457	220.4
[M+K]+	533.32391	213.2
[M-H]-	493.35347	213.0
[M+Na-2H]-	515.33542	209.2
[M]+	494.36020	213.8
[M]-	494.36130	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.36803

214.5

[M+Na]+

517.34997

214.9

[M+NH4]+

512.39457

220.4

[M+K]+

533.32391

213.2

[M-H]-

493.35347

213.0

[M+Na-2H]-

515.33542

209.2

[M]+

494.36020

213.8

[M]-

494.36130

213.8

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