CID 198365

Vincathicine

Structural Information

Molecular Formula
C46H56N4O9
SMILES
CCC1(CN2CCC34C1C(C2)CC(C3=NC5=CC=CC=C45)(C6=C(C=C7C(=C6)C89CCN1C8C(C=CC1)(C(C(C9N7C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C46H56N4O9/c1-8-41-15-12-18-50-20-17-44(36(41)50)29-21-30(33(56-5)22-32(29)48(4)37(44)46(55,40(53)58-7)38(41)59-26(3)51)45(39(52)57-6)23-27-24-49-19-16-43(34(27)42(54,9-2)25-49)28-13-10-11-14-31(28)47-35(43)45/h10-15,21-22,27,34,36-38,54-55H,8-9,16-20,23-25H2,1-7H3
InChIKey
AYFGUFZGUHLVPW-UHFFFAOYSA-N
Compound name
methyl 11-acetyloxy-12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazapentacyclo[13.3.1.04,12.04,16.05,10]nonadeca-5,7,9,11-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

808.4047 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 809.41198 289.6
[M+Na]+ 831.39392 284.2
[M-H]- 807.39742 281.2
[M+NH4]+ 826.43852 284.8
[M+K]+ 847.36786 265.8
[M+H-H2O]+ 791.40196 273.4
[M+HCOO]- 853.40290 285.6
[M+CH3COO]- 867.41855 287.7
[M+Na-2H]- 829.37937 281.3
[M]+ 808.40415 293.0
[M]- 808.40525 293.0
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