CID 167994178

6-fmoc-amino-d-luciferin

Structural Information

Molecular Formula
C26H19N3O4S2
SMILES
C1C(N=C(S1)C2=NC3=C(S2)C=C(C=C3)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46)C(=O)O
InChI
InChI=1S/C26H19N3O4S2/c30-25(31)21-13-34-23(29-21)24-28-20-10-9-14(11-22(20)35-24)27-26(32)33-12-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-11,19,21H,12-13H2,(H,27,32)(H,30,31)
InChIKey
ZKXGWUCUGSIASJ-UHFFFAOYSA-N
Compound name
2-[6-(9H-fluoren-9-ylmethoxycarbonylamino)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.0817 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.08898 212.2
[M+Na]+ 524.07092 221.7
[M-H]- 500.07442 222.6
[M+NH4]+ 519.11552 225.0
[M+K]+ 540.04486 216.5
[M+H-H2O]+ 484.07896 208.4
[M+HCOO]- 546.07990 222.7
[M+CH3COO]- 560.09555 221.1
[M+Na-2H]- 522.05637 210.8
[M]+ 501.08115 220.5
[M]- 501.08225 220.5
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.