CID 494478

Vacognavine

Structural Information

Molecular Formula
C34H37NO10
SMILES
CC(=O)OC1C2C(=C)C(C34C1C56C(C(C3)N(C5C4C2=O)C)C(CC(C6OC(=O)C)OC(=O)C7=CC=CC=C7)(C)C=O)OC(=O)C
InChI
InChI=1S/C34H37NO10/c1-15-22-24(40)23-28-34-26(20(35(28)6)12-33(23,29(15)43-17(3)38)27(34)25(22)42-16(2)37)32(5,14-36)13-21(30(34)44-18(4)39)45-31(41)19-10-8-7-9-11-19/h7-11,14,20-23,25-30H,1,12-13H2,2-6H3
InChIKey
COSBAEJVJIUFND-UHFFFAOYSA-N
Compound name
(4,16,18-triacetyloxy-7-formyl-7,10-dimethyl-15-methylidene-13-oxo-10-azahexacyclo[7.7.1.12,14.01,12.03,8.03,11]octadecan-5-yl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

619.24176 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.24904 218.1
[M+Na]+ 642.23098 214.4
[M-H]- 618.23448 214.8
[M+NH4]+ 637.27558 232.5
[M+K]+ 658.20492 213.4
[M+H-H2O]+ 602.23902 208.5
[M+HCOO]- 664.23996 208.5
[M+CH3COO]- 678.25561 273.7
[M+Na-2H]- 640.21643 216.9
[M]+ 619.24121 226.5
[M]- 619.24231 226.5
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.