CID 173378

Einecs 278-134-6

Structural Information

Molecular Formula
C25H18ClN7O14S4
SMILES
C1=CC(=CC=C1NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=C(C=CC(=C5)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H18ClN7O14S4/c26-23-29-24(27-12-1-3-13(4-2-12)48(36,37)38)31-25(30-23)28-17-10-15(50(42,43)44)7-11-8-19(51(45,46)47)21(22(35)20(11)17)33-32-16-9-14(49(39,40)41)5-6-18(16)34/h1-10,34-35H,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H2,27,28,29,30,31)
InChIKey
INLFICQPPCMFPK-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.9483 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.95558 237.8
[M+Na]+ 825.93752 251.4
[M-H]- 801.94102 237.8
[M+NH4]+ 820.98212 243.2
[M+K]+ 841.91146 235.6
[M+H-H2O]+ 785.94556 225.1
[M+HCOO]- 847.94650 244.8
[M+CH3COO]- 861.96215 248.1
[M+Na-2H]- 823.92297 254.0
[M]+ 802.94775 271.9
[M]- 802.94885 271.9
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.