CID 94160

Mitraphylline

Structural Information

Molecular Formula
C21H24N2O4
SMILES
C[C@H]1[C@H]2CN3CC[C@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=CC=CC=C5NC4=O
InChI
InChI=1S/C21H24N2O4/c1-12-14-10-23-8-7-21(16-5-3-4-6-17(16)22-20(21)25)18(23)9-13(14)15(11-27-12)19(24)26-2/h3-6,11-14,18H,7-10H2,1-2H3,(H,22,25)/t12-,13-,14+,18-,21+/m0/s1
InChIKey
JMIAZDVHNCCPDM-DAFCLMLCSA-N
Compound name
methyl (1S,4aS,5aS,6R,10aR)-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

37
References

263
Patents

368.1736 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18088 188.1
[M+Na]+ 391.16282 194.9
[M-H]- 367.16632 192.6
[M+NH4]+ 386.20742 204.5
[M+K]+ 407.13676 190.3
[M+H-H2O]+ 351.17086 180.6
[M+HCOO]- 413.17180 196.8
[M+CH3COO]- 427.18745 196.7
[M+Na-2H]- 389.14827 186.2
[M]+ 368.17305 185.3
[M]- 368.17415 185.3
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.