CID 174919

Einecs 276-362-0

Structural Information

Molecular Formula
C35H32N2O7S2
SMILES
CC1=CC(=C(C=C1)NC2=CC3=C(C=C2)C4(C5=C(O3)C=C(C=C5)NC6=C(C(=C(C=C6)S(=O)(=O)O)C)C)C7=CC=CC=C7S(O4)(O)O)C
InChI
InChI=1S/C35H32N2O7S2/c1-20-9-14-29(21(2)17-20)36-24-10-12-26-31(18-24)43-32-19-25(37-30-15-16-33(45(38,39)40)23(4)22(30)3)11-13-27(32)35(26)28-7-5-6-8-34(28)46(41,42)44-35/h5-19,36-37,41-42H,1-4H3,(H,38,39,40)
InChIKey
HDHIHKWYTXNTNB-UHFFFAOYSA-N
Compound name
4-[[6'-(2,4-dimethylanilino)-1,1-dihydroxyspiro[2,1lambda4-benzoxathiole-3,9'-xanthene]-3'-yl]amino]-2,3-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

656.1651 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.17238 242.0
[M+Na]+ 679.15432 249.9
[M-H]- 655.15782 252.2
[M+NH4]+ 674.19892 246.7
[M+K]+ 695.12826 247.7
[M+H-H2O]+ 639.16236 234.0
[M+HCOO]- 701.16330 244.7
[M+CH3COO]- 715.17895 247.1
[M+Na-2H]- 677.13977 250.9
[M]+ 656.16455 249.7
[M]- 656.16565 249.7
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.