CID 101316795

Jubanine b

Structural Information

Molecular Formula
C43H47N5O6
SMILES
CN(C)C(CC1=CC=CC=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)N3CCC4C3C(=O)NC(C(=O)N/C=C/C5=C(C=CC(=C5)O4)OC)CC6=CC=CC=C6
InChI
InChI=1S/C43H47N5O6/c1-47(2)36(27-31-17-11-6-12-18-31)41(50)46-35(26-30-15-9-5-10-16-30)43(52)48-24-22-38-39(48)42(51)45-34(25-29-13-7-4-8-14-29)40(49)44-23-21-32-28-33(54-38)19-20-37(32)53-3/h4-21,23,28,34-36,38-39H,22,24-27H2,1-3H3,(H,44,49)(H,45,51)(H,46,50)/b23-21+
InChIKey
FJSKSYVNULWVAZ-XTQSDGFTSA-N
Compound name
N-[1-[(13E)-10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl]-1-oxo-3-phenylpropan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

729.35266 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.35994 263.9
[M+Na]+ 752.34188 272.7
[M+NH4]+ 747.38648 264.4
[M+K]+ 768.31582 269.4
[M-H]- 728.34538 270.5
[M+Na-2H]- 750.32733 267.3
[M]+ 729.35211 266.2
[M]- 729.35321 266.2
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