PubChemLite - Ps(p-18:0/12:0) (C36H70NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C36H70NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-23-25-27-29-43-30-33(31-44-47(41,42)45-32-34(37)36(39)40)46-35(38)28-26-24-22-20-12-10-8-6-4-2/h27,29,33-34H,3-26,28,30-32,37H2,1-2H3,(H,39,40)(H,41,42)/b29-27-/t33-,34+/m1/s1

InChIKey

YHFQOJAJZJQFEQ-MHBUEFIPSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic 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]+	692.48608	266.1
[M+Na]+	714.46802	268.4
[M-H]-	690.47152	259.9
[M+NH4]+	709.51262	270.5
[M+K]+	730.44196	268.9
[M+H-H2O]+	674.47606	255.9
[M+HCOO]-	736.47700	263.2
[M+CH3COO]-	750.49265	277.2
[M+Na-2H]-	712.45347	245.9
[M]+	691.47825	261.9
[M]-	691.47935	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.48608

266.1

[M+Na]+

714.46802

268.4

[M-H]-

690.47152

259.9

[M+NH4]+

709.51262

270.5

[M+K]+

730.44196

268.9

[M+H-H2O]+

674.47606

255.9

[M+HCOO]-

736.47700

263.2

[M+CH3COO]-

750.49265

277.2

[M+Na-2H]-

712.45347

245.9

[M]+

691.47825

261.9

[M]-

691.47935

261.9

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

Ps(p-18:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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