CID 3010734

2-[[6-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methyl-propanoic acid

Structural Information

Molecular Formula
C31H31N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC5=C(C=C4)C=C(C=C5)C(=O)NC(C)(C)C(=O)O)C
InChI
InChI=1S/C31H31N5O5/c1-5-36-26-24(29(38)35(4)25-7-6-13-32-27(25)36)15-19(18-33-26)12-14-41-23-11-10-20-16-22(9-8-21(20)17-23)28(37)34-31(2,3)30(39)40/h6-11,13,15-18H,5,12,14H2,1-4H3,(H,34,37)(H,39,40)
InChIKey
SNYFOZJHEHVBAW-UHFFFAOYSA-N
Compound name
2-[[6-[2-(2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

553.23254 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.23982 240.5
[M+Na]+ 576.22176 246.3
[M-H]- 552.22526 244.7
[M+NH4]+ 571.26636 241.5
[M+K]+ 592.19570 245.7
[M+H-H2O]+ 536.22980 228.3
[M+HCOO]- 598.23074 248.2
[M+CH3COO]- 612.24639 255.1
[M+Na-2H]- 574.20721 242.6
[M]+ 553.23199 242.0
[M]- 553.23309 242.0
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.