PubChemLite - Castoryl maleate (C61H106O12)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CC(CCCCCC)OC(=O)/C=C\C(=O)O)OC(=O)CCCCCCC/C=C\CC(CCCCCC)O)O

InChI

InChI=1S/C61H106O12/c1-4-7-10-31-40-53(62)42-33-25-19-13-16-22-28-37-46-58(66)70-51-56(73-60(68)48-39-30-24-17-14-20-26-34-43-54(63)41-32-11-8-5-2)52-71-59(67)47-38-29-23-18-15-21-27-36-45-55(44-35-12-9-6-3)72-61(69)50-49-57(64)65/h25-27,33-34,36,49-50,53-56,62-63H,4-24,28-32,35,37-48,51-52H2,1-3H3,(H,64,65)/b33-25-,34-26-,36-27-,50-49-

InChIKey

DDPKRUJMDMNPFK-GGNKOBOLSA-N

Compound name

(Z)-4-[(Z)-18-[2,3-bis[[(Z)-12-hydroxyoctadec-9-enoyl]oxy]propoxy]-18-oxooctadec-9-en-7-yl]oxy-4-oxobut-2-enoic acid

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]+	1031.7757	343.1
[M+Na]+	1053.7576	341.7
[M+NH4]+	1048.8022	349.9
[M+K]+	1069.7316	348.7
[M-H]-	1029.7611	336.4
[M+Na-2H]-	1051.7431	338.6
[M]+	1030.7679	342.9
[M]-	1030.7689	342.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1031.7757

343.1

[M+Na]+

1053.7576

341.7

[M+NH4]+

1048.8022

349.9

[M+K]+

1069.7316

348.7

[M-H]-

1029.7611

336.4

[M+Na-2H]-

1051.7431

338.6

[M]+

1030.7679

342.9

[M]-

1030.7689

342.9

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

Castoryl maleate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe