CID 170441

40948-42-3

Structural Information

Molecular Formula
C52H76N12O6
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)NC(=O)C(C(=O)C)N=NC3=C(C=CC(=C3)C[N+](C)(CCCN)CCCN)OC)C)NC(=O)C(C(=O)C)N=NC4=C(C=CC(=C4)C[N+](C)(CCCN)CCCN)OC
InChI
InChI=1S/C52H74N12O6/c1-35-29-41(15-17-43(35)57-51(67)49(37(3)65)61-59-45-31-39(13-19-47(45)69-7)33-63(5,25-9-21-53)26-10-22-54)42-16-18-44(36(2)30-42)58-52(68)50(38(4)66)62-60-46-32-40(14-20-48(46)70-8)34-64(6,27-11-23-55)28-12-24-56/h13-20,29-32,49-50H,9-12,21-28,33-34,53-56H2,1-8H3/p+2
InChIKey
MNZKBHGNBGLODR-UHFFFAOYSA-P
Compound name
bis(3-aminopropyl)-[[3-[[1-[4-[4-[[2-[[5-[[bis(3-aminopropyl)-methylazaniumyl]methyl]-2-methoxyphenyl]diazenyl]-3-oxobutanoyl]amino]-3-methylphenyl]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-4-methoxyphenyl]methyl]-methylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

964.6011 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 965.60838 305.0
[M+Na]+ 987.59032 314.6
[M-H]- 963.59382 308.6
[M+NH4]+ 982.63492 312.4
[M+K]+ 1003.5643 306.7
[M+H-H2O]+ 947.59836 286.8
[M+HCOO]- 1009.5993 312.0
[M+CH3COO]- 1023.6150 347.1
[M+Na-2H]- 985.57577 353.4
[M]+ 964.60055 372.4
[M]- 964.60165 372.4
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.