CID 90479276

Voacamine

Structural Information

Molecular Formula
C43H52N4O5
SMILES
CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC(=C(C=C45)OC)C6C[C@@H]7C([C@H](CC8=C6NC9=CC=CC=C89)N(CC7=CC)C)C(=O)OC)C(=O)OC
InChI
InChI=1S/C43H52N4O5/c1-7-24-15-23-20-43(42(49)52-6)39-27(13-14-47(21-23)40(24)43)29-19-36(50-4)30(17-34(29)45-39)31-16-28-25(8-2)22-46(3)35(37(28)41(48)51-5)18-32-26-11-9-10-12-33(26)44-38(31)32/h8-12,17,19,23-24,28,31,35,37,40,44-45H,7,13-16,18,20-22H2,1-6H3/t23-,24+,28+,31?,35+,37?,40+,43-/m1/s1
InChIKey
VCMIRXRRQJNZJT-MVVGXNPNSA-N
Compound name
methyl (1S,15R,17S,18S)-17-ethyl-6-[(1S,14R)-15-ethylidene-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

114
Patents

704.3938 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.40108 249.7
[M+Na]+ 727.38302 250.6
[M-H]- 703.38652 248.8
[M+NH4]+ 722.42762 251.5
[M+K]+ 743.35696 247.0
[M+H-H2O]+ 687.39106 241.8
[M+HCOO]- 749.39200 243.2
[M+CH3COO]- 763.40765 245.2
[M+Na-2H]- 725.36847 239.1
[M]+ 704.39325 247.6
[M]- 704.39435 247.6
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