PubChemLite - Ca50(n8) (C32H61NO13)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(=O)N(CCCCCCCCCCC(=O)O)CC(C(C(C(CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O

InChI

InChI=1S/C32H61NO13/c1-2-3-4-5-10-13-16-25(38)33(18-15-12-9-7-6-8-11-14-17-26(39)40)19-22(36)27(41)31(23(37)20-34)46-32-30(44)29(43)28(42)24(21-35)45-32/h22-24,27-32,34-37,41-44H,2-21H2,1H3,(H,39,40)/t22?,23?,24-,27?,28+,29+,30-,31?,32+/m1/s1

InChIKey

IYEMQZUDRBQSQW-IKYKFVQYSA-N

Compound name

11-[nonanoyl-[2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]undecanoic 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]+	668.42158	258.2
[M+Na]+	690.40352	257.2
[M-H]-	666.40702	258.6
[M+NH4]+	685.44812	256.6
[M+K]+	706.37746	257.3
[M+H-H2O]+	650.41156	255.1
[M+HCOO]-	712.41250	247.6
[M+CH3COO]-	726.42815	266.3
[M+Na-2H]-	688.38897	272.8
[M]+	667.41375	250.5
[M]-	667.41485	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.42158

258.2

[M+Na]+

690.40352

257.2

[M-H]-

666.40702

258.6

[M+NH4]+

685.44812

256.6

[M+K]+

706.37746

257.3

[M+H-H2O]+

650.41156

255.1

[M+HCOO]-

712.41250

247.6

[M+CH3COO]-

726.42815

266.3

[M+Na-2H]-

688.38897

272.8

[M]+

667.41375

250.5

[M]-

667.41485

250.5

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

Ca50(n8)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe