PubChemLite - Einecs 265-563-9 (C62H119N5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=O)NCCNCCN(C(=O)CCCCCCC/C=C\CCCCCCCC)CCNCCNC(=O)CCCCCCC/C=C\CCCCCCCC

InChI

InChI=1S/C62H119N5O3/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-60(68)65-54-52-63-56-58-67(62(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-57-64-53-55-66-61(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25-30,63-64H,4-24,31-59H2,1-3H3,(H,65,68)(H,66,69)/b28-25-,29-26-,30-27-

InChIKey

JTEGDCYVBLBGHB-IUPFWZBJSA-N

Compound name

(Z)-N-[2-[2-[[(Z)-octadec-9-enoyl]-[2-[2-[[(Z)-octadec-9-enoyl]amino]ethylamino]ethyl]amino]ethylamino]ethyl]octadec-9-enamide

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]+	982.93858	352.5
[M+Na]+	1004.9205	363.4
[M-H]-	980.92402	344.2
[M+NH4]+	999.96512	355.3
[M+K]+	1020.8945	369.5
[M+H-H2O]+	964.92856	347.9
[M+HCOO]-	1026.9295	339.1
[M+CH3COO]-	1040.9452	350.1
[M+Na-2H]-	1002.9060	328.9
[M]+	981.93075	343.1
[M]-	981.93185	343.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

982.93858

352.5

[M+Na]+

1004.9205

363.4

[M-H]-

980.92402

344.2

[M+NH4]+

999.96512

355.3

[M+K]+

1020.8945

369.5

[M+H-H2O]+

964.92856

347.9

[M+HCOO]-

1026.9295

339.1

[M+CH3COO]-

1040.9452

350.1

[M+Na-2H]-

1002.9060

328.9

[M]+

981.93075

343.1

[M]-

981.93185

343.1

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

Einecs 265-563-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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