CID 135560611

Fluorescent red 635 reactive

Structural Information

Molecular Formula
C42H50N3O8S
SMILES
CC1(C2=C(C=CC(=C2)S(=O)(=O)O)[N+](=C1/C=C/C=C/3\C=C(OC4=C3C=C5CCCN6C5=C4CCC6)C(C)(C)C)CCCCCC(=O)ON7C(=O)CCC7=O)C
InChI
InChI=1S/C42H49N3O8S/c1-41(2,3)35-25-27(31-24-28-13-10-21-43-22-11-14-30(39(28)43)40(31)52-35)12-9-15-34-42(4,5)32-26-29(54(49,50)51)17-18-33(32)44(34)23-8-6-7-16-38(48)53-45-36(46)19-20-37(45)47/h9,12,15,17-18,24-26H,6-8,10-11,13-14,16,19-23H2,1-5H3/p+1
InChIKey
VRVHFNHPKUVWIW-UHFFFAOYSA-O
Compound name
2-[(E,3E)-3-(4-tert-butyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),4,8-tetraen-6-ylidene)prop-1-enyl]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

756.33185 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.33913 281.8
[M+Na]+ 779.32107 281.2
[M-H]- 755.32457 286.6
[M+NH4]+ 774.36567 280.5
[M+K]+ 795.29501 272.6
[M+H-H2O]+ 739.32911 276.1
[M+HCOO]- 801.33005 274.4
[M+CH3COO]- 815.34570 278.6
[M+Na-2H]- 777.30652 280.2
[M]+ 756.33130 285.4
[M]- 756.33240 285.4
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.