CID 29785

19802-94-9

Structural Information

Molecular Formula
C32H44N2O4S
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C32H44N2O4S/c1-7-33(5,8-2)21-23-37-31(35)29-27(25-17-13-11-14-18-25)28(26-19-15-12-16-20-26)30(39-29)32(36)38-24-22-34(6,9-3)10-4/h11-20H,7-10,21-24H2,1-6H3/q+2
InChIKey
MKGLCDNGNLCMAN-UHFFFAOYSA-N
Compound name
2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-diphenylthiophene-2-carbonyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.3022 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30948 241.2
[M+Na]+ 575.29142 241.7
[M-H]- 551.29492 252.0
[M+NH4]+ 570.33602 248.0
[M+K]+ 591.26536 226.7
[M+H-H2O]+ 535.29946 235.9
[M+HCOO]- 597.30040 255.8
[M+CH3COO]- 611.31605 245.4
[M+Na-2H]- 573.27687 243.3
[M]+ 552.30165 247.3
[M]- 552.30275 247.3
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.