Hex3cer 18:1;2o/18:0 (C54H101NO18)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)C(/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C54H101NO18/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-42(60)55-37(38(59)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)36-68-52-48(66)45(63)50(40(34-57)70-52)73-54-49(67)46(64)51(41(35-58)71-54)72-53-47(65)44(62)43(61)39(33-56)69-53/h29,31,37-41,43-54,56-59,61-67H,3-28,30,32-36H2,1-2H3,(H,55,60)/b31-29+

InChIKey

KWGVNZWSEWAOMI-OWWNRXNESA-N

Compound name

N-[(E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octadecanamide

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]+	1052.709176	318.1
[M+Na]+	1074.691118	316.1
[M-H]-	1050.694624	313.2
[M+NH4]+	1069.735723	316.8
[M+K]+	1090.665058	312.6
[M+H-H2O]+	1034.699160	308.5
[M+HCOO]-	1096.700101	317.0
[M+CH3COO]-	1110.715751	319.1
[M+Na-2H]-	1072.676566	347.9
[M]+	1051.70135142	319.5
[M]-	1051.70244858	319.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1052.709176

318.1

[M+Na]+

1074.691118

316.1

[M-H]-

1050.694624

313.2

[M+NH4]+

1069.735723

316.8

[M+K]+

1090.665058

312.6

[M+H-H2O]+

1034.699160

308.5

[M+HCOO]-

1096.700101

317.0

[M+CH3COO]-

1110.715751

319.1

[M+Na-2H]-

1072.676566

347.9

[M]+

1051.70135142

319.5

[M]-

1051.70244858

319.5

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

Hex3cer 18:1;2o/18:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe