PubChemLite - 37599-16-9 (C32H64N2O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OC(C)CN(CCN(CC(C)O)CC(C)O)CC(C)O

InChI

InChI=1S/C32H64N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-32(38)39-31(5)27-34(26-30(4)37)23-22-33(24-28(2)35)25-29(3)36/h13-14,28-31,35-37H,6-12,15-27H2,1-5H3

InChIKey

QFKMMTALBTXNHD-UHFFFAOYSA-N

Compound name

1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-yl octadec-9-enoate

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]+	557.48878	253.5
[M+Na]+	579.47072	262.4
[M-H]-	555.47422	251.1
[M+NH4]+	574.51532	259.8
[M+K]+	595.44466	262.6
[M+H-H2O]+	539.47876	254.1
[M+HCOO]-	601.47970	243.1
[M+CH3COO]-	615.49535	263.3
[M+Na-2H]-	577.45617	240.1
[M]+	556.48095	248.6
[M]-	556.48205	248.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.48878

253.5

[M+Na]+

579.47072

262.4

[M-H]-

555.47422

251.1

[M+NH4]+

574.51532

259.8

[M+K]+

595.44466

262.6

[M+H-H2O]+

539.47876

254.1

[M+HCOO]-

601.47970

243.1

[M+CH3COO]-

615.49535

263.3

[M+Na-2H]-

577.45617

240.1

[M]+

556.48095

248.6

[M]-

556.48205

248.6

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

37599-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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