CID 66555902

Pacma 31

Structural Information

Molecular Formula
C21H22N2O6S
SMILES
CCOC(=O)CNC(=O)C(C1=CC=CS1)N(C2=C(C=C(C=C2)OC)OC)C(=O)C#C
InChI
InChI=1S/C21H22N2O6S/c1-5-18(24)23(15-10-9-14(27-3)12-16(15)28-4)20(17-8-7-11-30-17)21(26)22-13-19(25)29-6-2/h1,7-12,20H,6,13H2,2-4H3,(H,22,26)
InChIKey
AHOOZADJPNUFOQ-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(2,4-dimethoxy-N-prop-2-ynoylanilino)-2-thiophen-2-ylacetyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

18
Patents

430.11984 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.12712 211.4
[M+Na]+ 453.10906 216.8
[M-H]- 429.11256 216.5
[M+NH4]+ 448.15366 221.0
[M+K]+ 469.08300 214.3
[M+H-H2O]+ 413.11710 196.7
[M+HCOO]- 475.11804 223.3
[M+CH3COO]- 489.13369 234.5
[M+Na-2H]- 451.09451 205.2
[M]+ 430.11929 212.9
[M]- 430.12039 212.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe