CID 3012470

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

Structural Information

Molecular Formula
C25H27N5O6S
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)S(=O)(=O)NCC(=O)O)C)C
InChI
InChI=1S/C25H27N5O6S/c1-4-30-23-19(25(33)29(3)20-6-5-10-26-24(20)30)13-17(14-27-23)9-11-36-21-8-7-18(12-16(21)2)37(34,35)28-15-22(31)32/h5-8,10,12-14,28H,4,9,11,15H2,1-3H3,(H,31,32)
InChIKey
MAZWCZARSPZOOY-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]-3-methylphenyl]sulfonylamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1682 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.17548 228.3
[M+Na]+ 548.15742 234.5
[M-H]- 524.16092 231.6
[M+NH4]+ 543.20202 230.0
[M+K]+ 564.13136 234.8
[M+H-H2O]+ 508.16546 217.3
[M+HCOO]- 570.16640 235.0
[M+CH3COO]- 584.18205 245.5
[M+Na-2H]- 546.14287 230.0
[M]+ 525.16765 232.4
[M]- 525.16875 232.4
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.