PubChemLite - Ca49(n11) (C35H67NO13)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=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/C35H67NO13/c1-2-3-4-5-6-7-10-13-16-19-28(41)36(21-18-15-12-9-8-11-14-17-20-29(42)43)22-25(39)30(44)34(26(40)23-37)49-35-33(47)32(46)31(45)27(24-38)48-35/h25-27,30-35,37-40,44-47H,2-24H2,1H3,(H,42,43)/t25?,26?,27-,30?,31+,32+,33-,34?,35+/m1/s1

InChIKey

YEOARMSRKFMSAK-AOHDUKQNSA-N

Compound name

11-[dodecanoyl-[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]+	710.46852	267.9
[M+Na]+	732.45046	266.4
[M-H]-	708.45396	267.2
[M+NH4]+	727.49506	266.3
[M+K]+	748.42440	267.7
[M+H-H2O]+	692.45850	264.5
[M+HCOO]-	754.45944	256.0
[M+CH3COO]-	768.47509	274.1
[M+Na-2H]-	730.43591	281.5
[M]+	709.46069	260.5
[M]-	709.46179	260.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

710.46852

267.9

[M+Na]+

732.45046

266.4

[M-H]-

708.45396

267.2

[M+NH4]+

727.49506

266.3

[M+K]+

748.42440

267.7

[M+H-H2O]+

692.45850

264.5

[M+HCOO]-

754.45944

256.0

[M+CH3COO]-

768.47509

274.1

[M+Na-2H]-

730.43591

281.5

[M]+

709.46069

260.5

[M]-

709.46179

260.5

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

Ca49(n11)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe