CID 135853941

93919-17-6

Structural Information

Molecular Formula
C30H20ClN7O15S4
SMILES
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC5=NC(=NC(=N5)NC6=C(C=C(C=C6)S(=O)(=O)O)C(=O)O)Cl)O
InChI
InChI=1S/C30H20ClN7O15S4/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53/h1-12,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36)
InChIKey
YFCSSQMJLMOMKW-UHFFFAOYSA-N
Compound name
2-[[4-chloro-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-5-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

880.95886 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.96614 248.6
[M+Na]+ 903.94808 262.9
[M-H]- 879.95158 250.4
[M+NH4]+ 898.99268 254.8
[M+K]+ 919.92202 246.2
[M+H-H2O]+ 863.95612 235.9
[M+HCOO]- 925.95706 256.1
[M+CH3COO]- 939.97271 259.1
[M+Na-2H]- 901.93353 265.5
[M]+ 880.95831 287.3
[M]- 880.95941 287.3
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

patents stripe