CID 6446130

60397-73-1

Structural Information

Molecular Formula
C32H42N10O16S4
SMILES
CN(CCS(=O)(=O)O)C1=NC(=NC(=N1)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)OCCOC)N(C)CCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)OCCOC
InChI
InChI=1S/C32H42N10O16S4/c1-41(11-17-59(43,44)45)29-35-27(37-31(39-29)57-15-13-55-3)33-23-9-7-21(25(19-23)61(49,50)51)5-6-22-8-10-24(20-26(22)62(52,53)54)34-28-36-30(42(2)12-18-60(46,47)48)40-32(38-28)58-16-14-56-4/h5-10,19-20H,11-18H2,1-4H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,33,35,37,39)(H,34,36,38,40)/b6-5+
InChIKey
CGYZCRWUXPGWAH-AATRIKPKSA-N
Compound name
5-[[4-(2-methoxyethoxy)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-methoxyethoxy)-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

950.1663 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.17358 269.1
[M+Na]+ 973.15552 279.8
[M-H]- 949.15902 265.5
[M+NH4]+ 968.20012 271.9
[M+K]+ 989.12946 259.3
[M+H-H2O]+ 933.16356 253.7
[M+HCOO]- 995.16450 272.7
[M+CH3COO]- 1009.1802 275.4
[M+Na-2H]- 971.14097 278.9
[M]+ 950.16575 298.9
[M]- 950.16685 298.9
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.