CID 489616

Nsc610456

Structural Information

Molecular Formula
C24H20N2O7
SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)OC(=O)CCC(=O)O
InChI
InChI=1S/C24H20N2O7/c1-2-24(33-20(29)8-7-19(27)28)16-10-18-21-14(9-13-5-3-4-6-17(13)25-21)11-26(18)22(30)15(16)12-32-23(24)31/h3-6,9-10H,2,7-8,11-12H2,1H3,(H,27,28)/t24-/m0/s1
InChIKey
UESWSQRNVWIBPP-DEOSSOPVSA-N
Compound name
4-[[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

448.12704 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13432 202.3
[M+Na]+ 471.11626 210.8
[M-H]- 447.11976 206.2
[M+NH4]+ 466.16086 213.6
[M+K]+ 487.09020 207.5
[M+H-H2O]+ 431.12430 193.0
[M+HCOO]- 493.12524 212.5
[M+CH3COO]- 507.14089 210.4
[M+Na-2H]- 469.10171 205.1
[M]+ 448.12649 208.2
[M]- 448.12759 208.2
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.