CID 29890

19976-53-5

Structural Information

Molecular Formula
C32H42N2O4S
SMILES
CC[N+](C)(CC)CCOC(=O)C1=C2C3=CC=CC=C3C4=CC=CC=C4C2=C(S1)C(=O)OCC[N+](C)(CC)CC
InChI
InChI=1S/C32H42N2O4S/c1-7-33(5,8-2)19-21-37-31(35)29-27-25-17-13-11-15-23(25)24-16-12-14-18-26(24)28(27)30(39-29)32(36)38-22-20-34(6,9-3)10-4/h11-18H,7-10,19-22H2,1-6H3/q+2
InChIKey
GYOQHTCLRHSDEJ-UHFFFAOYSA-N
Compound name
2-[3-[2-[diethyl(methyl)azaniumyl]ethoxycarbonyl]phenanthro[9,10-c]thiophene-1-carbonyl]oxyethyl-diethyl-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.2865 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.29378 241.0
[M+Na]+ 573.27572 244.5
[M-H]- 549.27922 248.6
[M+NH4]+ 568.32032 251.2
[M+K]+ 589.24966 229.5
[M+H-H2O]+ 533.28376 237.1
[M+HCOO]- 595.28470 254.2
[M+CH3COO]- 609.30035 247.1
[M+Na-2H]- 571.26117 248.5
[M]+ 550.28595 251.5
[M]- 550.28705 251.5
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.