CID 56843740

Benzenaminium, 2-methoxy-5-((2-((4-((4-((1-(((4-methoxy-3-(trimethylammonio)phenyl)amino)carbonyl)-2-oxopropyl)azo)benzoyl)amino)phenyl)azo)-1,3-dioxobutyl)amino)-n,n,n-trimethyl-, dichloride

Structural Information

Molecular Formula
C41H49N9O7
SMILES
CC(=O)C(C(=O)NC1=CC(=C(C=C1)OC)[N+](C)(C)C)N=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC(=C(C=C4)OC)[N+](C)(C)C
InChI
InChI=1S/C41H47N9O7/c1-25(51)37(40(54)43-31-19-21-35(56-9)33(23-31)49(3,4)5)47-45-29-13-11-27(12-14-29)39(53)42-28-15-17-30(18-16-28)46-48-38(26(2)52)41(55)44-32-20-22-36(57-10)34(24-32)50(6,7)8/h11-24,37-38H,1-10H3,(H-2,42,43,44,48,53,54,55)/p+2
InChIKey
OWMISBURWODKOP-UHFFFAOYSA-P
Compound name
[2-methoxy-5-[[2-[[4-[[4-[[1-[4-methoxy-3-(trimethylazaniumyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoyl]amino]phenyl]diazenyl]-3-oxobutanoyl]amino]phenyl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

779.3755 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.38278 273.8
[M+Na]+ 802.36472 284.4
[M-H]- 778.36822 278.8
[M+NH4]+ 797.40932 281.8
[M+K]+ 818.33866 272.7
[M+H-H2O]+ 762.37276 255.9
[M+HCOO]- 824.37370 282.3
[M+CH3COO]- 838.38935 309.4
[M+Na-2H]- 800.35017 316.4
[M]+ 779.37495 342.7
[M]- 779.37605 342.7
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.