CID 44145274

Einecs 286-159-9

Structural Information

Molecular Formula
C36H54N12O14S2
SMILES
C1C=C(C(=CC1(NC2=NC(=NC(=N2)N(CCO)CCO)N(CCO)CCO)NC3=NC(=NC(=N3)N(CCO)CCO)N(CCO)CCO)S(=O)(=O)O)/C=C/C4=CC=CC=C4S(=O)(=O)O
InChI
InChI=1S/C36H54N12O14S2/c49-17-9-45(10-18-50)32-37-30(38-33(41-32)46(11-19-51)12-20-52)43-36(44-31-39-34(47(13-21-53)14-22-54)42-35(40-31)48(15-23-55)16-24-56)8-7-27(29(25-36)64(60,61)62)6-5-26-3-1-2-4-28(26)63(57,58)59/h1-7,25,49-56H,8-24H2,(H,57,58,59)(H,60,61,62)(H,37,38,41,43)(H,39,40,42,44)/b6-5+
InChIKey
XYLWWKROFOVREZ-AATRIKPKSA-N
Compound name
3,3-bis[[4,6-bis[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-6-[(E)-2-(2-sulfophenyl)ethenyl]cyclohexa-1,5-diene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

942.3324 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.33968 282.6
[M+Na]+ 965.32162 287.7
[M-H]- 941.32512 275.9
[M+NH4]+ 960.36622 282.9
[M+K]+ 981.29556 272.8
[M+H-H2O]+ 925.32966 262.0
[M+HCOO]- 987.33060 283.2
[M+CH3COO]- 1001.3463 285.7
[M+Na-2H]- 963.30707 298.1
[M]+ 942.33185 308.0
[M]- 942.33295 308.0
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.