PubChemLite - Bhas#42 (C29H56O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H56O7/c1-23(35-29-27(32)22-26(31)24(2)36-29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-25(30)21-28(33)34/h23-27,29-32H,3-22H2,1-2H3,(H,33,34)/t23-,24+,25-,26-,27-,29-/m1/s1

InChIKey

WJTVYQIDWKKLFI-HDVHYMLASA-N

Compound name

(3R,22R)-22-[(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	237.3
[M+Na]+	539.39182	232.9
[M-H]-	515.39532	231.9
[M+NH4]+	534.43642	229.9
[M+K]+	555.36576	229.9
[M+H-H2O]+	499.39986	228.8
[M+HCOO]-	561.40080	240.8
[M+CH3COO]-	575.41645	242.1
[M+Na-2H]-	537.37727	226.4
[M]+	516.40205	242.0
[M]-	516.40315	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.40988

237.3

[M+Na]+

539.39182

232.9

[M-H]-

515.39532

231.9

[M+NH4]+

534.43642

229.9

[M+K]+

555.36576

229.9

[M+H-H2O]+

499.39986

228.8

[M+HCOO]-

561.40080

240.8

[M+CH3COO]-

575.41645

242.1

[M+Na-2H]-

537.37727

226.4

[M]+

516.40205

242.0

[M]-

516.40315

242.0

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

Bhas#42

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe