CID 198910

Vineridine

Structural Information

Molecular Formula
C22H26N2O5
SMILES
C[C@H]1[C@@H]2CN3CC[C@@]4([C@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=C(C=C5)OC)NC4=O
InChI
InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-5-4-13(27-2)8-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19+,22-/m0/s1
InChIKey
SRKHGHLMEDVZRX-PNGOUSOWSA-N
Compound name
methyl (1S,4aS,5aR,6S,10aS)-6'-methoxy-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

0
References

239
Patents

398.18417 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19145 195.8
[M+Na]+ 421.17339 205.3
[M+NH4]+ 416.21799 203.8
[M+K]+ 437.14733 202.0
[M-H]- 397.17689 197.9
[M+Na-2H]- 419.15884 194.9
[M]+ 398.18362 197.6
[M]- 398.18472 197.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe