CID 176026

106424-71-9

Structural Information

Molecular Formula
C42H22Cl2N12O10S2
SMILES
C1=CC(=C(C=C1N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=CC(=C(C=C9)NC1=NC(=NC(=N1)N)Cl)S(=O)(=O)O)C2=O)S(=O)(=O)O)NC1=NC(=NC(=N1)N)Cl
InChI
InChI=1S/C42H22Cl2N12O10S2/c43-37-49-39(45)53-41(51-37)47-25-11-1-15(13-27(25)67(61,62)63)55-33(57)21-7-3-17-19-5-9-23-32-24(10-6-20(30(19)32)18-4-8-22(34(55)58)31(21)29(17)18)36(60)56(35(23)59)16-2-12-26(28(14-16)68(64,65)66)48-42-52-38(44)50-40(46)54-42/h1-14H,(H,61,62,63)(H,64,65,66)(H3,45,47,49,51,53)(H3,46,48,50,52,54)
InChIKey
HNCHECYBOWNPEE-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-[18-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-3-sulfophenyl]-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.04004 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.04732 239.9
[M+Na]+ 1011.0293 252.7
[M-H]- 987.03276 234.0
[M+NH4]+ 1006.0739 243.9
[M+K]+ 1027.0032 235.4
[M+H-H2O]+ 971.03730 229.0
[M+HCOO]- 1033.0382 245.4
[M+CH3COO]- 1047.0539 248.5
[M+Na-2H]- 1009.0147 249.6
[M]+ 988.03949 277.7
[M]- 988.04059 277.7
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.