CID 71308582

9-cyano-n,n,n'-triethylpyronine-n'-caproic acid n4-(maleimidoethyl)piperazide chloride

Structural Information

Molecular Formula
C36H45N6O4
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CCCCCC(=O)N4CCN(CC4)CCN5C(=O)C=CC5=O)C=C3O2)C#N
InChI
InChI=1S/C36H45N6O4/c1-4-39(5-2)27-11-13-29-31(26-37)30-14-12-28(25-33(30)46-32(29)24-27)40(6-3)17-9-7-8-10-34(43)41-21-18-38(19-22-41)20-23-42-35(44)15-16-36(42)45/h11-16,24-25H,4-10,17-23H2,1-3H3/q+1
InChIKey
NIROGALCDZCYNG-UHFFFAOYSA-N
Compound name
[9-cyano-6-(diethylamino)xanthen-3-ylidene]-[6-[4-[2-(2,5-dioxopyrrol-1-yl)ethyl]piperazin-1-yl]-6-oxohexyl]-ethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

625.3502 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.35748 257.4
[M+Na]+ 648.33942 260.1
[M-H]- 624.34292 261.9
[M+NH4]+ 643.38402 255.6
[M+K]+ 664.31336 246.5
[M+H-H2O]+ 608.34746 239.0
[M+HCOO]- 670.34840 263.8
[M+CH3COO]- 684.36405 273.2
[M+Na-2H]- 646.32487 252.4
[M]+ 625.34965 253.1
[M]- 625.35075 253.1
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.