CID 3010730

2-[[4-[2-(11-ethyl-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]sulfonylamino]acetic acid

Structural Information

Molecular Formula
C28H27N5O6S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)S(=O)(=O)NCC(=O)O)C
InChI
InChI=1S/C28H27N5O6S/c1-3-33-26-21(28(36)32(2)22-9-6-13-29-27(22)33)15-18(16-30-26)12-14-39-23-10-11-24(20-8-5-4-7-19(20)23)40(37,38)31-17-25(34)35/h4-11,13,15-16,31H,3,12,14,17H2,1-2H3,(H,34,35)
InChIKey
DLNPYVLGBUMLHA-UHFFFAOYSA-N
Compound name
2-[[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]naphthalen-1-yl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1682 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17548 237.1
[M+Na]+ 584.15742 243.2
[M-H]- 560.16092 240.9
[M+NH4]+ 579.20202 237.9
[M+K]+ 600.13136 242.8
[M+H-H2O]+ 544.16546 226.0
[M+HCOO]- 606.16640 242.5
[M+CH3COO]- 620.18205 241.1
[M+Na-2H]- 582.14287 240.8
[M]+ 561.16765 240.9
[M]- 561.16875 240.9
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.