CID 16131243

67875-00-7

Structural Information

Molecular Formula
C65H50N12O27S8
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)N4N=C5C6=C(C(=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C=CC5=N4)S(=O)(=O)O)S(=O)(=O)O)OC)NC(=O)NC7=C(C=C(C(=C7)C)N=NC8=CC(=C(C=C8)/C=C/C9=C(C=C(C=C9)N1N=C2C3=C(C(=CC(=C3)S(=O)(=O)O)S(=O)(=O)O)C=CC2=N1)S(=O)(=O)O)S(=O)(=O)O)OC
InChI
InChI=1S/C65H50N12O27S8/c1-33-21-53(55(103-3)31-51(33)70-68-39-13-9-35(57(23-39)107(85,86)87)5-7-37-11-15-41(25-59(37)109(91,92)93)76-72-49-19-17-45-47(63(49)74-76)27-43(105(79,80)81)29-61(45)111(97,98)99)66-65(78)67-54-22-34(2)52(32-56(54)104-4)71-69-40-14-10-36(58(24-40)108(88,89)90)6-8-38-12-16-42(26-60(38)110(94,95)96)77-73-50-20-18-46-48(64(50)75-77)28-44(106(82,83)84)30-62(46)112(100,101)102/h5-32H,1-4H3,(H2,66,67,78)(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)/b7-5+,8-6+,70-68?,71-69?
InChIKey
AOTPTSIKPSGBMO-XGPYNGMWSA-N
Compound name
2-[4-[(E)-2-[4-[[4-[[4-[[4-[(E)-2-[4-(6,8-disulfobenzo[e]benzotriazol-2-yl)-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]benzo[e]benzotriazole-6,8-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1686.0674 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1687.0747 311.0
[M+Na]+ 1709.0566 327.5
[M-H]- 1685.0601 318.2
[M+NH4]+ 1704.1012 318.7
[M+K]+ 1725.0306 312.7
[M+H-H2O]+ 1669.0647 305.0
[M+HCOO]- 1731.0656 318.2
[M+CH3COO]- 1745.0813 318.8
[M+Na-2H]- 1707.0421 324.1
[M]+ 1686.0669 347.3
[M]- 1686.0679 347.3
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.