CID 3012452

2-[n-acetyl-4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-3-methyl-anilino]acetic acid

Structural Information

Molecular Formula
C27H29N5O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)N(CC(=O)O)C(=O)C)C)C
InChI
InChI=1S/C27H29N5O5/c1-5-31-25-21(27(36)30(4)22-7-6-11-28-26(22)31)14-19(15-29-25)10-12-37-23-9-8-20(13-17(23)2)32(18(3)33)16-24(34)35/h6-9,11,13-15H,5,10,12,16H2,1-4H3,(H,34,35)
InChIKey
CIFHJAKEYNNCJV-UHFFFAOYSA-N
Compound name
2-[N-acetyl-4-[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]-3-methylanilino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.21686 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.22414 224.0
[M+Na]+ 526.20608 230.4
[M-H]- 502.20958 228.9
[M+NH4]+ 521.25068 226.9
[M+K]+ 542.18002 231.3
[M+H-H2O]+ 486.21412 211.7
[M+HCOO]- 548.21506 235.7
[M+CH3COO]- 562.23071 248.6
[M+Na-2H]- 524.19153 223.5
[M]+ 503.21631 227.4
[M]- 503.21741 227.4
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.