CID 173368

75199-17-6

Structural Information

Molecular Formula
C43H36Cl2N18O21S6
SMILES
C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCC(CNC3=NC(=NC(=N3)Cl)NC4=CC(=C(C=C4)N=NC5=CC6=C(C=C(C=C6C=C5S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC(=O)N)O)Cl)NC(=O)N)N=NC7=CC8=C(C=C(C=C8C=C7S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C43H36Cl2N18O21S6/c44-36-54-40(58-42(56-36)50-19-1-3-26(28(9-19)52-38(46)65)60-62-30-13-24-17(7-34(30)89(79,80)81)5-22(85(67,68)69)11-32(24)87(73,74)75)48-15-21(64)16-49-41-55-37(45)57-43(59-41)51-20-2-4-27(29(10-20)53-39(47)66)61-63-31-14-25-18(8-35(31)90(82,83)84)6-23(86(70,71)72)12-33(25)88(76,77)78/h1-14,21,64H,15-16H2,(H3,46,52,65)(H3,47,53,66)(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,79,80,81)(H,82,83,84)(H2,48,50,54,56,58)(H2,49,51,55,57,59)
InChIKey
WQWBSAYKASDXFS-UHFFFAOYSA-N
Compound name
7-[[2-(carbamoylamino)-4-[[4-[[3-[[4-[3-(carbamoylamino)-4-[(3,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-2-hydroxypropyl]amino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1402.0004 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1403.0077 271.5
[M+Na]+ 1424.9896 281.5
[M+NH4]+ 1420.0342 279.8
[M+K]+ 1440.9636 279.1
[M-H]- 1400.9931 276.6
[M+Na-2H]- 1422.9751 299.7
[M]+ 1401.9999 278.7
[M]- 1402.0009 278.7
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.