CID 494342

Vinca-type compound

Structural Information

Molecular Formula
C44H54N4O8
SMILES
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C1(C8N6C)C(=O)OCO1)O)CC)OC)C(=O)OC)O
InChI
InChI=1S/C44H54N4O8/c1-6-40(52)21-26-22-43(38(50)54-5,34-28(13-17-47(23-26)24-40)27-11-8-9-12-31(27)45-34)30-19-29-32(20-33(30)53-4)46(3)36-42(29)15-18-48-16-10-14-41(7-2,35(42)48)37(49)44(36)39(51)55-25-56-44/h8-12,14,19-20,26,35-37,45,49,52H,6-7,13,15-18,21-25H2,1-5H3
InChIKey
JJKOFRAGANXXBA-UHFFFAOYSA-N
Compound name
methyl 17-ethyl-13-(12'-ethyl-11'-hydroxy-5'-methoxy-8'-methyl-5-oxospiro[1,3-dioxolane-4,10'-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene]-4'-yl)-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

766.39417 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 767.40145 262.6
[M+Na]+ 789.38339 254.5
[M-H]- 765.38689 258.3
[M+NH4]+ 784.42799 258.2
[M+K]+ 805.35733 255.8
[M+H-H2O]+ 749.39143 251.0
[M+HCOO]- 811.39237 257.5
[M+CH3COO]- 825.40802 256.6
[M+Na-2H]- 787.36884 254.5
[M]+ 766.39362 257.6
[M]- 766.39472 257.6
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.