CID 139595033

Ns00061929

Structural Information

Molecular Formula
C56H98O12Sn
SMILES
CCCCCCCCCCCCOC(=O)C=CC(=O)O[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCCCC)CCCCCCCC
InChI
InChI=1S/3C16H28O4.C8H17.Sn/c3*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;1-3-5-7-8-6-4-2;/h3*12-13H,2-11,14H2,1H3,(H,17,18);1,3-8H2,2H3;/q;;;;+3/p-3/b2*13-12-;;;
InChIKey
GDVHSVSYIHQDJN-NUJFUEHTSA-K
Compound name
4-O-[bis[[(Z)-4-dodecoxy-4-oxobut-2-enoyl]oxy]-octylstannyl] 1-O-dodecyl but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.608 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.615276 348.2
[M+Na]+ 1105.597218 352.5
[M-H]- 1081.600724 344.0
[M+NH4]+ 1100.641823 366.7
[M+K]+ 1121.571158 361.7
[M+H-H2O]+ 1065.605260 348.6
[M+HCOO]- 1127.606201 342.4
[M+CH3COO]- 1141.621851 325.0
[M+Na-2H]- 1103.582666 325.7
[M]+ 1082.60745142 353.6
[M]- 1082.60854858 353.6
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.