CID 172054043

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

Structural Information

Molecular Formula
C23H30N2O6
SMILES
C[C@]12C3CCC([C@]1(C(=O)N(C2=O)CCCN4C(=O)[C@]5(C6CCC([C@]5(C4=O)C)O6)C)C)O3
InChI
InChI=1S/C23H30N2O6/c1-20-12-6-7-13(30-12)21(20,2)17(27)24(16(20)26)10-5-11-25-18(28)22(3)14-8-9-15(31-14)23(22,4)19(25)29/h12-15H,5-11H2,1-4H3/t12?,13?,14?,15?,20-,21+,22-,23+
InChIKey
QAJLNPRUKGVGJK-XDZDJPAXSA-N
Compound name
(3aR,7aS)-2-[3-[(3aS,7aR)-3a,7a-dimethyl-1,3-dioxo-4,5,6,7-tetrahydro-4,7-epoxyisoindol-2-yl]propyl]-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

430.2104 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.21768 194.1
[M+Na]+ 453.19962 204.1
[M-H]- 429.20312 201.3
[M+NH4]+ 448.24422 220.6
[M+K]+ 469.17356 200.4
[M+H-H2O]+ 413.20766 196.6
[M+HCOO]- 475.20860 203.8
[M+CH3COO]- 489.22425 204.3
[M+Na-2H]- 451.18507 188.7
[M]+ 430.20985 201.2
[M]- 430.21095 201.2
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.