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
2
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 293.2
[M+Na]+ 1320.0628 303.5
[M-H]- 1296.0663 298.8
[M+NH4]+ 1315.1074 298.8
[M+K]+ 1336.0368 290.0
[M+H-H2O]+ 1280.0709 281.4
[M+HCOO]- 1342.0718 298.7
[M+CH3COO]- 1356.0875 300.1
[M+Na-2H]- 1318.0483 320.2
[M]+ 1297.0731 328.3
[M]- 1297.0741 328.3
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.