CID 3009486

Schembl14418915

Structural Information

Molecular Formula
C27H26N6O5S
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=CC4=C3CS(=O)(=O)N4CC(=O)O)C5=NC=CN5C6=C(C=CN=C61)C
InChI
InChI=1S/C27H26N6O5S/c1-3-31-26-19(25-29-10-11-32(25)24-17(2)7-9-28-27(24)31)13-18(14-30-26)8-12-38-22-6-4-5-21-20(22)16-39(36,37)33(21)15-23(34)35/h4-7,9-11,13-14H,3,8,12,15-16H2,1-2H3,(H,34,35)
InChIKey
DMGWWIZZVHYTSU-UHFFFAOYSA-N
Compound name
2-[4-[2-(13-ethyl-18-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaen-9-yl)ethoxy]-2,2-dioxo-3H-2,1-benzothiazol-1-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

546.1685 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.17578 232.0
[M+Na]+ 569.15772 243.0
[M-H]- 545.16122 237.0
[M+NH4]+ 564.20232 238.4
[M+K]+ 585.13166 239.4
[M+H-H2O]+ 529.16576 221.6
[M+HCOO]- 591.16670 237.6
[M+CH3COO]- 605.18235 237.8
[M+Na-2H]- 567.14317 230.1
[M]+ 546.16795 238.8
[M]- 546.16905 238.8
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.