CID 5872867

25778-91-0

Structural Information

Molecular Formula
C36H36N12O18S6
SMILES
CCNC1=NC(=NC(=N1)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NCC)NC6=C(C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C36H36N12O18S6/c1-3-37-31-43-33(47-35(45-31)41-25-17-23(67(49,50)51)11-13-27(25)69(55,56)57)39-21-9-7-19(29(15-21)71(61,62)63)5-6-20-8-10-22(16-30(20)72(64,65)66)40-34-44-32(38-4-2)46-36(48-34)42-26-18-24(68(52,53)54)12-14-28(26)70(58,59)60/h5-18H,3-4H2,1-2H3,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H3,37,39,41,43,45,47)(H3,38,40,42,44,46,48)/b6-5+
InChIKey
FBSPEVLDJSEJLR-AATRIKPKSA-N
Compound name
2-[[4-[4-[(E)-2-[4-[[4-(2,5-disulfoanilino)-6-(ethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1116.0594 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.0667 274.5
[M+Na]+ 1139.0486 283.8
[M+NH4]+ 1134.0932 280.7
[M+K]+ 1155.0226 280.9
[M-H]- 1115.0521 276.5
[M+Na-2H]- 1137.0341 299.9
[M]+ 1116.0589 279.5
[M]- 1116.0599 279.5
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.