CID 3085602

6'-diethylamino-3-oxo-2'-phenylaminospiro(isobenzofuran-1(3h),9'(9h)xanthene)-5-carboxylic acid

Structural Information

Molecular Formula
C31H26N2O5
SMILES
CCN(CC)C1=CC2=C(C=C1)[C@]3(C4=C(C=C(C=C4)C(=O)O)C(=O)O3)C5=C(O2)C=CC(=C5)NC6=CC=CC=C6
InChI
InChI=1S/C31H26N2O5/c1-3-33(4-2)22-12-14-25-28(18-22)37-27-15-11-21(32-20-8-6-5-7-9-20)17-26(27)31(25)24-13-10-19(29(34)35)16-23(24)30(36)38-31/h5-18,32H,3-4H2,1-2H3,(H,34,35)/t31-/m1/s1
InChIKey
UWFQBZHNZUFLGX-WJOKGBTCSA-N
Compound name
(1R)-2'-anilino-6'-(diethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.18417 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.19145 221.8
[M+Na]+ 529.17339 228.2
[M-H]- 505.17689 234.0
[M+NH4]+ 524.21799 231.1
[M+K]+ 545.14733 225.5
[M+H-H2O]+ 489.18143 210.9
[M+HCOO]- 551.18237 236.9
[M+CH3COO]- 565.19802 229.6
[M+Na-2H]- 527.15884 224.5
[M]+ 506.18362 225.4
[M]- 506.18472 225.4
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.