PubChemLite - Bhos#42 (C29H56O7)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O

InChI

InChI=1S/C29H56O7/c1-24-26(31)23-27(32)29(36-24)35-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-25(30)22-28(33)34/h24-27,29-32H,2-23H2,1H3,(H,33,34)/t24-,25+,26+,27+,29+/m0/s1

InChIKey

BTMBBRJRFNNJHP-YVESUCRWSA-N

Compound name

(3R)-23-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytricosanoic acid

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]+	517.40988	236.6
[M+Na]+	539.39182	232.4
[M-H]-	515.39532	231.1
[M+NH4]+	534.43642	229.0
[M+K]+	555.36576	228.8
[M+H-H2O]+	499.39986	227.8
[M+HCOO]-	561.40080	243.8
[M+CH3COO]-	575.41645	241.2
[M+Na-2H]-	537.37727	226.9
[M]+	516.40205	241.9
[M]-	516.40315	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.40988

236.6

[M+Na]+

539.39182

232.4

[M-H]-

515.39532

231.1

[M+NH4]+

534.43642

229.0

[M+K]+

555.36576

228.8

[M+H-H2O]+

499.39986

227.8

[M+HCOO]-

561.40080

243.8

[M+CH3COO]-

575.41645

241.2

[M+Na-2H]-

537.37727

226.9

[M]+

516.40205

241.9

[M]-

516.40315

241.9

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

Bhos#42

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe