CID 5855402

N-[7-(1h-indol-3-ylmethyl)-3-(1-methylethyl)-5,8-dioxo-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide, 9ci

Structural Information

Molecular Formula
C31H39N5O4
SMILES
CC(C)C1C(C(=O)NC(C(=O)N/C=C\C2=CC=C(O1)C=C2)CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)C)NC
InChI
InChI=1S/C31H39N5O4/c1-18(2)26(32-5)30(38)36-27-28(19(3)4)40-22-12-10-20(11-13-22)14-15-33-29(37)25(35-31(27)39)16-21-17-34-24-9-7-6-8-23(21)24/h6-15,17-19,25-28,32,34H,16H2,1-5H3,(H,33,37)(H,35,39)(H,36,38)/b15-14-
InChIKey
SBDJWBSJRCPRDV-PFONDFGASA-N
Compound name
N-[(10Z)-7-(1H-indol-3-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-3-methyl-2-(methylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

545.30023 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.30751 233.5
[M+Na]+ 568.28945 228.9
[M-H]- 544.29295 215.7
[M+NH4]+ 563.33405 234.9
[M+K]+ 584.26339 229.4
[M+H-H2O]+ 528.29749 232.8
[M+HCOO]- 590.29843 226.2
[M+CH3COO]- 604.31408 230.1
[M+Na-2H]- 566.27490 234.9
[M]+ 545.29968 233.0
[M]- 545.30078 233.0
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.