PubChemLite - 3-[[(e)-18-aminooctadec-9-enyl]amino]-3-[(6r)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol (C29H56N2O5)

Structural Information

Molecular Formula

SMILES

CC1(OC2[C@@H](C(OC2O1)C(CCO)NCCCCCCCC/C=C/CCCCCCCCN)OC)C

InChI

InChI=1S/C29H56N2O5/c1-29(2)35-27-26(33-3)25(34-28(27)36-29)24(20-23-32)31-22-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21-30/h4-5,24-28,31-32H,6-23,30H2,1-3H3/b5-4+/t24?,25?,26-,27?,28?/m1/s1

InChIKey

LQYIQUXOQIMMDI-NJHWNMHZSA-N

Compound name

3-[[(E)-18-aminooctadec-9-enyl]amino]-3-[(6R)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

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]+	513.42623	238.5
[M+Na]+	535.40817	236.3
[M-H]-	511.41167	239.2
[M+NH4]+	530.45277	245.9
[M+K]+	551.38211	234.1
[M+H-H2O]+	495.41621	232.3
[M+HCOO]-	557.41715	250.0
[M+CH3COO]-	571.43280	249.6
[M+Na-2H]-	533.39362	232.9
[M]+	512.41840	245.9
[M]-	512.41950	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.42623

238.5

[M+Na]+

535.40817

236.3

[M-H]-

511.41167

239.2

[M+NH4]+

530.45277

245.9

[M+K]+

551.38211

234.1

[M+H-H2O]+

495.41621

232.3

[M+HCOO]-

557.41715

250.0

[M+CH3COO]-

571.43280

249.6

[M+Na-2H]-

533.39362

232.9

[M]+

512.41840

245.9

[M]-

512.41950

245.9

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

3-[[(e)-18-aminooctadec-9-enyl]amino]-3-[(6r)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe