CID 167880

20182-56-3

Structural Information

Molecular Formula
C36H36N12O14S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)NCCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=C(C=C6)S(=O)(=O)O)NCCO)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H36N12O14S4/c49-17-15-37-31-43-33(39-23-7-11-27(12-8-23)63(51,52)53)47-35(45-31)41-25-5-3-21(29(19-25)65(57,58)59)1-2-22-4-6-26(20-30(22)66(60,61)62)42-36-46-32(38-16-18-50)44-34(48-36)40-24-9-13-28(14-10-24)64(54,55)56/h1-14,19-20,49-50H,15-18H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)
InChIKey
RISZHFKSJTUXQD-UHFFFAOYSA-N
Compound name
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

988.1357 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 989.14298 289.7
[M+Na]+ 1011.1249 302.5
[M-H]- 987.12842 286.9
[M+NH4]+ 1006.1695 293.7
[M+K]+ 1027.0989 285.4
[M+H-H2O]+ 971.13296 272.9
[M+HCOO]- 1033.1339 293.8
[M+CH3COO]- 1047.1496 295.7
[M+Na-2H]- 1009.1104 301.3
[M]+ 988.13515 325.4
[M]- 988.13625 325.4
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.