CID 513698

2-[2-[2-(methyl[?]yl)ethoxy]ethoxy]ethanamine

Structural Information

Molecular Formula
C41H33N2O2
SMILES
C[N+]1(CC2C(C1)C3=C4C5=C2C=C6CC7=C8C6=C5C9=C1C8=C2C(=C7)C=CC5=CC6=C(C1=C52)C(=C49)C(=C3)C6)CCOCCOCCN
InChI
InChI=1S/C41H33N2O2/c1-43(5-7-45-9-8-44-6-4-42)16-26-24-14-22-12-20-10-18-2-3-19-11-21-13-23-15-25(27(26)17-43)35-34(24)38-32(22)30(20)36-28(18)29(19)37-31(21)33(23)39(35)41(38)40(36)37/h2-3,10-11,14-15,26-27H,4-9,12-13,16-17,42H2,1H3/q+1
InChIKey
UPVHIBBGLHUUPP-UHFFFAOYSA-N
Compound name
2-[2-[2-(4-methyl-4-azoniatridecacyclo[18.13.1.118,21.02,6.07,32.09,30.011,29.013,27.016,26.022,33.023,31.024,28.025,35]pentatriaconta-1(33),7(32),8,11(29),12,14,16,18(35),20(34),21,23,25,27,30-tetradecaen-4-yl)ethoxy]ethoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.2542 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.26148 181.3
[M+Na]+ 608.24342 180.7
[M-H]- 584.24692 185.6
[M+NH4]+ 603.28802 199.6
[M+K]+ 624.21736 170.5
[M+H-H2O]+ 568.25146 171.1
[M+HCOO]- 630.25240 184.7
[M+CH3COO]- 644.26805 185.4
[M+Na-2H]- 606.22887 180.1
[M]+ 585.25365 194.2
[M]- 585.25475 194.2
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.