PubChemLite - Ps(p-16:0/15:1(9z)) (C37H70NO9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCC

InChI

InChI=1S/C37H70NO9P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-44-31-34(32-45-48(42,43)46-33-35(38)37(40)41)47-36(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h12,14,28,30,34-35H,3-11,13,15-27,29,31-33,38H2,1-2H3,(H,40,41)(H,42,43)/b14-12-,30-28-/t34-,35+/m1/s1

InChIKey

HSCLFXODZOKNBN-KTLOCNBJSA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-[(Z)-hexadec-1-enoxy]-2-[(Z)-pentadec-9-enoyl]oxypropoxy]-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]+	704.48608	267.1
[M+Na]+	726.46802	269.9
[M-H]-	702.47152	261.4
[M+NH4]+	721.51262	271.9
[M+K]+	742.44196	270.4
[M+H-H2O]+	686.47606	256.9
[M+HCOO]-	748.47700	264.7
[M+CH3COO]-	762.49265	278.6
[M+Na-2H]-	724.45347	247.1
[M]+	703.47825	262.8
[M]-	703.47935	262.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.48608

267.1

[M+Na]+

726.46802

269.9

[M-H]-

702.47152

261.4

[M+NH4]+

721.51262

271.9

[M+K]+

742.44196

270.4

[M+H-H2O]+

686.47606

256.9

[M+HCOO]-

748.47700

264.7

[M+CH3COO]-

762.49265

278.6

[M+Na-2H]-

724.45347

247.1

[M]+

703.47825

262.8

[M]-

703.47935

262.8

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

Ps(p-16:0/15:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe