CID 4611021

Sulforhodamine methanethiosulfonate

Structural Information

Molecular Formula
C30H38N3O8S4
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCSS(=O)(=O)C)S(=O)(=O)O
InChI
InChI=1S/C30H37N3O8S4/c1-6-32(7-2)21-10-13-24-27(18-21)41-28-19-22(33(8-3)9-4)11-14-25(28)30(24)26-15-12-23(20-29(26)45(38,39)40)44(36,37)31-16-17-42-43(5,34)35/h10-15,18-20,31H,6-9,16-17H2,1-5H3/p+1
InChIKey
DZJCGEWZGVLAEE-UHFFFAOYSA-O
Compound name
[6-(diethylamino)-9-[4-(2-methylsulfonylsulfanylethylsulfamoyl)-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

696.1542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.16148 239.8
[M+Na]+ 719.14342 247.2
[M+NH4]+ 714.18802 242.8
[M+K]+ 735.11736 238.9
[M-H]- 695.14692 243.3
[M+Na-2H]- 717.12887 245.0
[M]+ 696.15365 243.6
[M]- 696.15475 243.6
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