CID 172054105

(3as,7ar)-2-[4-[(3ar,7as)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]butyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

Structural Information

Molecular Formula
C24H32N2O6
SMILES
C[C@]12C3CCC([C@]1(C(=O)N(C2=O)CCCCN4C(=O)[C@]5(C6CCC([C@]5(C4=O)C)O6)C)C)O3
InChI
InChI=1S/C24H32N2O6/c1-21-13-7-8-14(31-13)22(21,2)18(28)25(17(21)27)11-5-6-12-26-19(29)23(3)15-9-10-16(32-15)24(23,4)20(26)30/h13-16H,5-12H2,1-4H3/t13?,14?,15?,16?,21-,22+,23-,24+
InChIKey
ZBBCUJQKNYUHCN-BQWCGIQYSA-N
Compound name
(3aS,7aR)-2-[4-[(3aS,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]butyl]-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.22604 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23332 198.0
[M+Na]+ 467.21526 207.6
[M-H]- 443.21876 205.1
[M+NH4]+ 462.25986 224.0
[M+K]+ 483.18920 203.8
[M+H-H2O]+ 427.22330 200.5
[M+HCOO]- 489.22424 207.4
[M+CH3COO]- 503.23989 207.8
[M+Na-2H]- 465.20071 192.2
[M]+ 444.22549 205.4
[M]- 444.22659 205.4
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.