CID 4420455

3,8-diamino-6-[4-[13-carboxy-9,12-bis(carboxymethyl)-1,7-dioxo-2,6,9,12-tetraazatridec-1-yl]phenyl]-5-methylphenanthridinium

Structural Information

Molecular Formula
C34H40N7O8
SMILES
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=C(C=C4)C(=O)NCCCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)N)N
InChI
InChI=1S/C34H39N7O8/c1-39-28-16-24(36)8-10-26(28)25-9-7-23(35)15-27(25)33(39)21-3-5-22(6-4-21)34(49)38-12-2-11-37-29(42)17-40(18-30(43)44)13-14-41(19-31(45)46)20-32(47)48/h3-10,15-16,36H,2,11-14,17-20H2,1H3,(H7,35,37,38,42,43,44,45,46,47,48,49)/p+1
InChIKey
XONAOTJPKINJQH-UHFFFAOYSA-O
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[3-[[4-(3,8-diamino-5-methylphenanthridin-5-ium-6-yl)benzoyl]amino]propylamino]-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.2938 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.30108 247.6
[M+Na]+ 697.28302 253.2
[M+NH4]+ 692.32762 252.7
[M+K]+ 713.25696 248.2
[M-H]- 673.28652 246.9
[M+Na-2H]- 695.26847 267.6
[M]+ 674.29325 251.0
[M]- 674.29435 251.0
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.