PubChemLite - Hex3cer 18:1;2o/24:0 (C60H113NO18)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCC(=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/C60H113NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-48(66)61-43(44(65)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2)42-74-58-54(72)51(69)56(46(40-63)76-58)79-60-55(73)52(70)57(47(41-64)77-60)78-59-53(71)50(68)49(67)45(39-62)75-59/h35,37,43-47,49-60,62-65,67-73H,3-34,36,38-42H2,1-2H3,(H,61,66)/b37-35+

InChIKey

MRVRZXMLIKCXOT-MHAUTQJVSA-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]tetracosanamide

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]+	1136.8031	333.5
[M+Na]+	1158.7850	331.7
[M-H]-	1134.7885	328.8
[M+NH4]+	1153.8296	332.2
[M+K]+	1174.7590	327.4
[M+H-H2O]+	1118.7931	323.5
[M+HCOO]-	1180.7940	332.0
[M+CH3COO]-	1194.8097	333.8
[M+Na-2H]-	1156.7705	363.8
[M]+	1135.7953	335.0
[M]-	1135.7963	335.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1136.8031

333.5

[M+Na]+

1158.7850

331.7

[M-H]-

1134.7885

328.8

[M+NH4]+

1153.8296

332.2

[M+K]+

1174.7590

327.4

[M+H-H2O]+

1118.7931

323.5

[M+HCOO]-

1180.7940

332.0

[M+CH3COO]-

1194.8097

333.8

[M+Na-2H]-

1156.7705

363.8

[M]+

1135.7953

335.0

[M]-

1135.7963

335.0

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/24:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe