CID 21245678

Einecs 281-389-6

Structural Information

Molecular Formula
C44H36N12O18S6
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC(=CC=C6)S(=O)(=O)O)NC7=CC(=CC=C7)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)NC8=CC(=CC=C8)S(=O)(=O)O
InChI
InChI=1S/C44H36N12O18S6/c57-75(58,59)33-9-1-5-27(19-33)45-39-51-40(46-28-6-2-10-34(20-28)76(60,61)62)54-43(53-39)49-31-17-15-25(37(23-31)79(69,70)71)13-14-26-16-18-32(24-38(26)80(72,73)74)50-44-55-41(47-29-7-3-11-35(21-29)77(63,64)65)52-42(56-44)48-30-8-4-12-36(22-30)78(66,67)68/h1-24H,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H3,45,46,49,51,53,54)(H3,47,48,50,52,55,56)/b14-13+
InChIKey
CAJJIPWXPMNJNT-BUHFOSPRSA-N
Compound name
5-[[4,6-bis(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4,6-bis(3-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

1
Patents

1212.0594 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1213.0667 298.4
[M+Na]+ 1235.0486 314.2
[M-H]- 1211.0521 301.0
[M+NH4]+ 1230.0932 304.8
[M+K]+ 1251.0226 295.9
[M+H-H2O]+ 1195.0567 285.5
[M+HCOO]- 1257.0576 304.6
[M+CH3COO]- 1271.0733 305.9
[M+Na-2H]- 1233.0341 311.6
[M]+ 1212.0589 338.5
[M]- 1212.0599 338.5
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

patents stripe