PubChemLite - 1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol) (C40H75O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OCCCCCCCCC1CCC2C(C1)C3C2C4C3CC4

InChI

InChI=1S/C40H75O8P/c1-2-3-4-5-6-7-8-9-10-12-15-18-25-45-30-34(31-48-49(43,44)47-29-33(42)28-41)46-26-19-16-13-11-14-17-20-32-21-22-37-38(27-32)40-36-24-23-35(36)39(37)40/h32-42H,2-31H2,1H3,(H,43,44)/t32?,33-,34+,35?,36?,37?,38?,39?,40?/m0/s1

InChIKey

BMBXEUMZUCMMHB-XEJDWOIJSA-N

Compound name

[(2S)-2,3-dihydroxypropyl] [(2R)-2-[8-(10-tetracyclo[6.4.0.02,7.03,6]dodecanyl)octoxy]-3-tetradecoxypropyl] hydrogen phosphate

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]+	715.52724	270.0
[M+Na]+	737.50918	268.9
[M-H]-	713.51268	258.7
[M+NH4]+	732.55378	267.9
[M+K]+	753.48312	263.1
[M+H-H2O]+	697.51722	246.6
[M+HCOO]-	759.51816	278.6
[M+CH3COO]-	773.53381	282.3
[M+Na-2H]-	735.49463	256.8
[M]+	714.51941	266.1
[M]-	714.52051	266.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

715.52724

270.0

[M+Na]+

737.50918

268.9

[M-H]-

713.51268

258.7

[M+NH4]+

732.55378

267.9

[M+K]+

753.48312

263.1

[M+H-H2O]+

697.51722

246.6

[M+HCOO]-

759.51816

278.6

[M+CH3COO]-

773.53381

282.3

[M+Na-2H]-

735.49463

256.8

[M]+

714.51941

266.1

[M]-

714.52051

266.1

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

1-tetradecanyl-2-(8-[3]-ladderane-octanyl)-sn-glycero-3-phospho-(1'-sn-glycerol)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe