PubChemLite - N-(15z-tetracosenoyl)-sphinganine (C42H83NO3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)O

InChI

InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1

InChIKey

YUULKFVZRXQHPM-ATHUGRIKSA-N

Compound name

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-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]+	650.64455	279.5
[M+Na]+	672.62649	283.9
[M-H]-	648.62999	263.5
[M+NH4]+	667.67109	276.4
[M+K]+	688.60043	287.2
[M+H-H2O]+	632.63453	276.2
[M+HCOO]-	694.63547	275.0
[M+CH3COO]-	708.65112	276.9
[M+Na-2H]-	670.61194	259.6
[M]+	649.63672	274.7
[M]-	649.63782	274.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.64455

279.5

[M+Na]+

672.62649

283.9

[M-H]-

648.62999

263.5

[M+NH4]+

667.67109

276.4

[M+K]+

688.60043

287.2

[M+H-H2O]+

632.63453

276.2

[M+HCOO]-

694.63547

275.0

[M+CH3COO]-

708.65112

276.9

[M+Na-2H]-

670.61194

259.6

[M]+

649.63672

274.7

[M]-

649.63782

274.7

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

N-(15z-tetracosenoyl)-sphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe