Genevant cl1 (C39H73NO2)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\CCCC(C(OC(=O)CCCCN(C)C)CCC/C=C\CCCCC)CCC/C=C\CCCCC

InChI

InChI=1S/C39H73NO2/c1-6-9-12-15-18-21-24-27-32-37(33-28-25-22-19-16-13-10-7-2)38(34-29-26-23-20-17-14-11-8-3)42-39(41)35-30-31-36-40(4)5/h18-23,37-38H,6-17,24-36H2,1-5H3/b21-18-,22-19-,23-20-

InChIKey

ARJCMRWHZPDQJG-ASSJVFBPSA-N

Compound name

[(6Z,16Z)-12-[(Z)-dec-4-enyl]docosa-6,16-dien-11-yl] 5-(dimethylamino)pentanoate

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]+	588.571426	265.7
[M+Na]+	610.553368	275.9
[M-H]-	586.556874	254.6
[M+NH4]+	605.597973	271.2
[M+K]+	626.527308	277.5
[M+H-H2O]+	570.561410	266.9
[M+HCOO]-	632.562351	266.8
[M+CH3COO]-	646.578001	272.4
[M+Na-2H]-	608.538816	251.4
[M]+	587.56360142	264.6
[M]-	587.56469858	264.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.571426

265.7

[M+Na]+

610.553368

275.9

[M-H]-

586.556874

254.6

[M+NH4]+

605.597973

271.2

[M+K]+

626.527308

277.5

[M+H-H2O]+

570.561410

266.9

[M+HCOO]-

632.562351

266.8

[M+CH3COO]-

646.578001

272.4

[M+Na-2H]-

608.538816

251.4

[M]+

587.56360142

264.6

[M]-

587.56469858

264.6

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

Genevant cl1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe