CID 71311804

Fluorescent red mega 485 nhs-ester

Structural Information

Molecular Formula
C29H34N3O9S
SMILES
CCN(CCCCCC(=O)ON1C(=O)CCC1=O)C2=CC3=C(C=C2)C=C(C(=O)O3)C4=CC=[N+](C=C4)CCCS(=O)(=O)O
InChI
InChI=1S/C29H33N3O9S/c1-2-31(15-5-3-4-7-28(35)41-32-26(33)10-11-27(32)34)23-9-8-22-19-24(29(36)40-25(22)20-23)21-12-16-30(17-13-21)14-6-18-42(37,38)39/h8-9,12-13,16-17,19-20H,2-7,10-11,14-15,18H2,1H3/p+1
InChIKey
VKRRBXLGPVGMGA-UHFFFAOYSA-O
Compound name
3-[4-[7-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-ethylamino]-2-oxochromen-3-yl]pyridin-1-ium-1-yl]propane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

600.2016 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.20888 242.2
[M+Na]+ 623.19082 244.5
[M-H]- 599.19432 250.1
[M+NH4]+ 618.23542 242.1
[M+K]+ 639.16476 236.8
[M+H-H2O]+ 583.19886 234.4
[M+HCOO]- 645.19980 251.2
[M+CH3COO]- 659.21545 250.8
[M+Na-2H]- 621.17627 243.5
[M]+ 600.20105 250.2
[M]- 600.20215 250.2
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.