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 264.5
[M+Na]+ 835.42526 256.2
[M-H]- 811.42876 260.1
[M+NH4]+ 830.46986 260.0
[M+K]+ 851.39920 257.4
[M+H-H2O]+ 795.43330 252.5
[M+HCOO]- 857.43424 259.2
[M+CH3COO]- 871.44989 258.3
[M+Na-2H]- 833.41071 256.1
[M]+ 812.43549 259.4
[M]- 812.43659 259.4
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