CID 197141

6,7-dihydrovincaleukoblastine

Structural Information

Molecular Formula
C46H60N4O9
SMILES
CCC12CCCN3C1C4(CC3)C(C(C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)C6(CC7CC(CN(C7)CCC8=C6NC9=CC=CC=C89)(CC)O)C(=O)OC)OC)C
InChI
InChI=1S/C46H60N4O9/c1-8-42(54)23-28-24-45(40(52)57-6,36-30(15-19-49(25-28)26-42)29-13-10-11-14-33(29)47-36)32-21-31-34(22-35(32)56-5)48(4)38-44(31)17-20-50-18-12-16-43(9-2,37(44)50)39(59-27(3)51)46(38,55)41(53)58-7/h10-11,13-14,21-22,28,37-39,47,54-55H,8-9,12,15-20,23-26H2,1-7H3
InChIKey
CWRJYPJHZKVJAX-UHFFFAOYSA-N
Compound name
methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6-triene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

812.43604 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.44332 281.2
[M+Na]+ 835.42526 281.9
[M+NH4]+ 830.46986 281.9
[M+K]+ 851.39920 284.5
[M-H]- 811.42876 281.0
[M+Na-2H]- 833.41071 284.3
[M]+ 812.43549 281.3
[M]- 812.43659 281.3
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

patents stripe