CID 44134927

Rhodamine b amine

Structural Information

Molecular Formula
C28H32N3O3
SMILES
CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)N)C(=O)O
InChI
InChI=1S/C28H31N3O3/c1-5-30(6-2)19-10-13-22-25(16-19)34-26-17-20(31(7-3)8-4)11-14-23(26)27(22)21-12-9-18(29)15-24(21)28(32)33/h9-17,29H,5-8H2,1-4H3,(H,32,33)/p+1
InChIKey
OJXGFLBSUOCNEA-UHFFFAOYSA-O
Compound name
[9-(4-amino-2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

458.24435 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.25163 220.0
[M+Na]+ 481.23357 224.6
[M-H]- 457.23707 229.4
[M+NH4]+ 476.27817 228.1
[M+K]+ 497.20751 215.8
[M+H-H2O]+ 441.24161 211.5
[M+HCOO]- 503.24255 238.5
[M+CH3COO]- 517.25820 243.0
[M+Na-2H]- 479.21902 222.5
[M]+ 458.24380 222.3
[M]- 458.24490 222.3
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