CID 3012465

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

Structural Information

Molecular Formula
C26H28N6O5
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NNCC(=O)O)C)C
InChI
InChI=1S/C26H28N6O5/c1-4-32-23-19(26(36)31(3)20-6-5-10-27-24(20)32)13-17(14-28-23)9-11-37-21-8-7-18(12-16(21)2)25(35)30-29-15-22(33)34/h5-8,10,12-14,29H,4,9,11,15H2,1-3H3,(H,30,35)(H,33,34)
InChIKey
GCTPKGSFANHJLP-UHFFFAOYSA-N
Compound name
2-[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-methylbenzoyl]hydrazinyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.21213 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21941 225.7
[M+Na]+ 527.20135 231.4
[M-H]- 503.20485 229.5
[M+NH4]+ 522.24595 227.7
[M+K]+ 543.17529 232.0
[M+H-H2O]+ 487.20939 213.0
[M+HCOO]- 549.21033 238.2
[M+CH3COO]- 563.22598 248.4
[M+Na-2H]- 525.18680 226.9
[M]+ 504.21158 227.0
[M]- 504.21268 227.0
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.