CID 166508

72987-39-4

Structural Information

Molecular Formula
C27H22ClN7O16S5
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=C(C=C5)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H22ClN7O16S5/c28-25-31-26(29-16-2-1-3-18(12-16)53(39,40)41)33-27(32-25)30-20-13-19(54(42,43)44)10-14-11-21(55(45,46)47)23(24(36)22(14)20)35-34-15-4-6-17(7-5-15)52(37,38)9-8-51-56(48,49)50/h1-7,10-13,36H,8-9H2,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H2,29,30,31,32,33)
InChIKey
JZWSGEZNRDXUIX-UHFFFAOYSA-N
Compound name
5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

20
References

13
Patents

894.9415 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.94878 242.6
[M+Na]+ 917.93072 256.7
[M-H]- 893.93422 243.9
[M+NH4]+ 912.97532 248.4
[M+K]+ 933.90466 240.1
[M+H-H2O]+ 877.93876 231.4
[M+HCOO]- 939.93970 249.8
[M+CH3COO]- 953.95535 253.0
[M+Na-2H]- 915.91617 258.3
[M]+ 894.94095 277.0
[M]- 894.94205 277.0
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

patents stripe