Hex3cer 18:1;2o/25:0 (C61H115NO18)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C61H115NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-49(67)62-44(45(66)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2)43-75-59-55(73)52(70)57(47(41-64)77-59)80-61-56(74)53(71)58(48(42-65)78-61)79-60-54(72)51(69)50(68)46(40-63)76-60/h36,38,44-48,50-61,63-66,68-74H,3-35,37,39-43H2,1-2H3,(H,62,67)/b38-36+

InChIKey

KTCNLGUVWRZEDW-BSKJHSHCSA-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]pentacosanamide

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]+	1150.818676	336.1
[M+Na]+	1172.800618	334.3
[M-H]-	1148.804124	331.4
[M+NH4]+	1167.845223	334.8
[M+K]+	1188.774558	329.8
[M+H-H2O]+	1132.808660	326.0
[M+HCOO]-	1194.809601	334.5
[M+CH3COO]-	1208.825251	336.2
[M+Na-2H]-	1170.786066	366.4
[M]+	1149.81085142	337.6
[M]-	1149.81194858	337.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1150.818676

336.1

[M+Na]+

1172.800618

334.3

[M-H]-

1148.804124

331.4

[M+NH4]+

1167.845223

334.8

[M+K]+

1188.774558

329.8

[M+H-H2O]+

1132.808660

326.0

[M+HCOO]-

1194.809601

334.5

[M+CH3COO]-

1208.825251

336.2

[M+Na-2H]-

1170.786066

366.4

[M]+

1149.81085142

337.6

[M]-

1149.81194858

337.6

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/25:0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe