CID 118349

Einecs 251-274-5

Structural Information

Molecular Formula
C27H26N2O6
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)OCCCCCCOC(=O)C4=CC=CC=C4N)N
InChI
InChI=1S/C27H26N2O6/c28-19-12-6-5-11-18(19)27(33)35-14-8-2-1-7-13-34-21-15-20(30)22-23(24(21)29)26(32)17-10-4-3-9-16(17)25(22)31/h3-6,9-12,15,30H,1-2,7-8,13-14,28-29H2
InChIKey
LNGCJIMMQCMQFL-UHFFFAOYSA-N
Compound name
6-(1-amino-4-hydroxy-9,10-dioxoanthracen-2-yl)oxyhexyl 2-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

474.17908 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.18636 213.8
[M+Na]+ 497.16830 219.3
[M-H]- 473.17180 219.4
[M+NH4]+ 492.21290 221.5
[M+K]+ 513.14224 214.5
[M+H-H2O]+ 457.17634 203.3
[M+HCOO]- 519.17728 230.7
[M+CH3COO]- 533.19293 243.8
[M+Na-2H]- 495.15375 213.3
[M]+ 474.17853 216.4
[M]- 474.17963 216.4
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

patents stripe