CID 90294

23893-98-3

Structural Information

Molecular Formula
C21H21NO6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)C(=O)OCCCCCCO)O
InChI
InChI=1S/C21H21NO6/c22-18-14(21(27)28-10-6-2-1-5-9-23)11-15(24)16-17(18)20(26)13-8-4-3-7-12(13)19(16)25/h3-4,7-8,11,23-24H,1-2,5-6,9-10,22H2
InChIKey
LYPUAMVCOPJRES-UHFFFAOYSA-N
Compound name
6-hydroxyhexyl 1-amino-4-hydroxy-9,10-dioxoanthracene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.1369 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.14418 187.8
[M+Na]+ 406.12612 194.8
[M-H]- 382.12962 189.9
[M+NH4]+ 401.17072 199.9
[M+K]+ 422.10006 190.3
[M+H-H2O]+ 366.13416 180.2
[M+HCOO]- 428.13510 204.1
[M+CH3COO]- 442.15075 221.3
[M+Na-2H]- 404.11157 188.8
[M]+ 383.13635 190.8
[M]- 383.13745 190.8
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.