CID 99175

1,4-bis(endothalimido)-2-butyne

Structural Information

Molecular Formula
C20H20N2O6
SMILES
C1CC2C3C(C1O2)C(=O)N(C3=O)CC#CCN4C(=O)C5C6CCC(C5C4=O)O6
InChI
InChI=1S/C20H20N2O6/c23-17-13-9-3-4-10(27-9)14(13)18(24)21(17)7-1-2-8-22-19(25)15-11-5-6-12(28-11)16(15)20(22)26/h9-16H,3-8H2
InChIKey
PHDHWFLOCQBQQA-UHFFFAOYSA-N
Compound name
2-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)but-2-ynyl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.13214 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 180.3
[M+Na]+ 407.12136 191.5
[M-H]- 383.12486 184.9
[M+NH4]+ 402.16596 199.1
[M+K]+ 423.09530 182.8
[M+H-H2O]+ 367.12940 175.5
[M+HCOO]- 429.13034 187.3
[M+CH3COO]- 443.14599 189.0
[M+Na-2H]- 405.10681 171.1
[M]+ 384.13159 179.3
[M]- 384.13269 179.3
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.