CID 91666614

2-butenedioic acid (z)-, monoisooctyl ester, trianhydride with antimonic acid (h3sbo3)

Structural Information

Molecular Formula
C36H57O12Sb
SMILES
CC(CCCCCOC(=O)/C=C\C(=O)O[Sb](OC(=O)/C=C\C(=O)OCCCCCC(C)C)OC(=O)/C=C\C(=O)OCCCCCC(C)C)C
InChI
InChI=1S/3C12H20O4.Sb/c3*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;/h3*7-8,10H,3-6,9H2,1-2H3,(H,13,14);/q;;;+3/p-3/b3*8-7-;
InChIKey
CHCOGFPRHPIBKP-LWTKGLMZSA-K
Compound name
4-O-bis[[(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxy]stibanyl 1-O-(6-methylheptyl) (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.2888 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.29608 291.2
[M+Na]+ 825.27802 300.8
[M-H]- 801.28152 297.3
[M+NH4]+ 820.32262 314.4
[M+K]+ 841.25196 302.7
[M+H-H2O]+ 785.28606 297.1
[M+HCOO]- 847.28700 282.7
[M+CH3COO]- 861.30265 277.9
[M+Na-2H]- 823.26347 277.9
[M]+ 802.28825 292.7
[M]- 802.28935 292.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.