CID 217386

38767-91-8

Structural Information

Molecular Formula
C21H27N3O4
SMILES
CC(C)NCC(COC1=CC=C(C=C1)NC2=CC=C(C=CC2=O)NC(=O)C)O
InChI
InChI=1S/C21H27N3O4/c1-14(2)22-12-18(26)13-28-19-8-4-17(5-9-19)24-20-10-6-16(23-15(3)25)7-11-21(20)27/h4-11,14,18,22,26H,12-13H2,1-3H3,(H,23,25)(H,24,27)
InChIKey
YCNFXTOAFLIYJY-UHFFFAOYSA-N
Compound name
N-[4-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]anilino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.20016 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.20744 193.0
[M+Na]+ 408.18938 194.0
[M-H]- 384.19288 199.1
[M+NH4]+ 403.23398 202.0
[M+K]+ 424.16332 198.0
[M+H-H2O]+ 368.19742 184.4
[M+HCOO]- 430.19836 214.0
[M+CH3COO]- 444.21401 227.3
[M+Na-2H]- 406.17483 192.3
[M]+ 385.19961 190.9
[M]- 385.20071 190.9
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.