CID 44148366

154906-08-8

Structural Information

Molecular Formula
C41H44ClN13O22S6
SMILES
CC(=O)OCCS(=O)(=O)CCNC(=O)NC1=C(C=CC(=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=NC(=NC(=N3)Cl)NC4=C(C=C(C=C4)N=NC5=C(C=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)NC(=O)NCCS(=O)(=O)CCOC(=O)C
InChI
InChI=1S/C41H44ClN13O22S6/c1-23(56)76-13-17-78(60,61)15-11-43-40(58)47-33-19-25(52-54-31-9-5-27(80(64,65)66)21-35(31)82(70,71)72)3-7-29(33)45-38-49-37(42)50-39(51-38)46-30-8-4-26(53-55-32-10-6-28(81(67,68)69)22-36(32)83(73,74)75)20-34(30)48-41(59)44-12-16-79(62,63)18-14-77-24(2)57/h3-10,19-22H,11-18H2,1-2H3,(H2,43,47,58)(H2,44,48,59)(H,64,65,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H2,45,46,49,50,51)
InChIKey
WZQJOAJSDWYCTL-UHFFFAOYSA-N
Compound name
4-[[3-[2-(2-acetyloxyethylsulfonyl)ethylcarbamoylamino]-4-[[4-[2-[2-(2-acetyloxyethylsulfonyl)ethylcarbamoylamino]-4-[(2,4-disulfophenyl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]benzene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1297.0736 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1298.0809 273.4
[M+Na]+ 1320.0628 282.9
[M+NH4]+ 1315.1074 281.0
[M+K]+ 1336.0368 279.2
[M-H]- 1296.0663 276.8
[M+Na-2H]- 1318.0483 303.5
[M]+ 1297.0731 279.8
[M]- 1297.0741 279.8
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.