PubChemLite - C30 mannosyl mpm (C36H73O9P)

Structural Information

Molecular Formula

SMILES

CCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

InChI

InChI=1S/C36H73O9P/c1-7-8-9-15-27(2)16-10-17-28(3)18-11-19-29(4)20-12-21-30(5)22-13-23-31(6)24-14-25-43-46(41,42)45-36-35(40)34(39)33(38)32(26-37)44-36/h27-40H,7-26H2,1-6H3,(H,41,42)/t27?,28?,29?,30?,31?,32-,33-,34+,35+,36-/m1/s1

InChIKey

VRRCSSDFDKJMMB-MZDOJLRRSA-N

Compound name

4,8,12,16,20-pentamethylpentacosyl [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate

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]+	681.50648	260.9
[M+Na]+	703.48842	261.0
[M-H]-	679.49192	255.3
[M+NH4]+	698.53302	262.9
[M+K]+	719.46236	263.6
[M+H-H2O]+	663.49646	252.1
[M+HCOO]-	725.49740	261.4
[M+CH3COO]-	739.51305	274.2
[M+Na-2H]-	701.47387	240.0
[M]+	680.49865	257.4
[M]-	680.49975	257.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

681.50648

260.9

[M+Na]+

703.48842

261.0

[M-H]-

679.49192

255.3

[M+NH4]+

698.53302

262.9

[M+K]+

719.46236

263.6

[M+H-H2O]+

663.49646

252.1

[M+HCOO]-

725.49740

261.4

[M+CH3COO]-

739.51305

274.2

[M+Na-2H]-

701.47387

240.0

[M]+

680.49865

257.4

[M]-

680.49975

257.4

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

C30 mannosyl mpm

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe