CID 29781

19799-21-4

Structural Information

Molecular Formula
C28H40N2O6S
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C(C(=C(S1)C(=O)OCC[N+](C)(CC)CC)C2=CC=CO2)C3=CC=CO3
InChI
InChI=1S/C28H40N2O6S/c1-7-29(5,8-2)15-19-35-27(31)25-23(21-13-11-17-33-21)24(22-14-12-18-34-22)26(37-25)28(32)36-20-16-30(6,9-3)10-4/h11-14,17-18H,7-10,15-16,19-20H2,1-6H3/q+2
InChIKey
YMQLWLIDGYSXKA-UHFFFAOYSA-N
Compound name
2-[5-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]-3,4-bis(furan-2-yl)thiophene-2-carbonyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.2607 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.26798 235.3
[M+Na]+ 555.24992 238.3
[M-H]- 531.25342 249.6
[M+NH4]+ 550.29452 244.5
[M+K]+ 571.22386 228.2
[M+H-H2O]+ 515.25796 234.4
[M+HCOO]- 577.25890 253.2
[M+CH3COO]- 591.27455 238.1
[M+Na-2H]- 553.23537 238.8
[M]+ 532.26015 246.9
[M]- 532.26125 246.9
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.