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 291.0
[M+Na]+ 1139.0486 305.2
[M-H]- 1115.0521 291.8
[M+NH4]+ 1134.0932 296.3
[M+K]+ 1155.0226 287.3
[M+H-H2O]+ 1099.0567 279.2
[M+HCOO]- 1161.0576 296.4
[M+CH3COO]- 1175.0733 298.0
[M+Na-2H]- 1137.0341 303.4
[M]+ 1116.0589 326.3
[M]- 1116.0599 326.3
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.