CID 21118561

68214-62-0

Structural Information

Molecular Formula
C28H28N2O6S
SMILES
CCOC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)NC4CCCCC4)C(=O)C5=CC=CC=C5C3=O)S(=O)(=O)O
InChI
InChI=1S/C28H28N2O6S/c1-2-36-18-12-13-21(24(16-18)37(33,34)35)30-23-15-14-22(29-17-8-4-3-5-9-17)25-26(23)28(32)20-11-7-6-10-19(20)27(25)31/h6-7,10-17,29-30H,2-5,8-9H2,1H3,(H,33,34,35)
InChIKey
RNLKPVSGRBSVMR-UHFFFAOYSA-N
Compound name
2-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]-5-ethoxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

520.1668 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.17408 218.3
[M+Na]+ 543.15602 229.9
[M+NH4]+ 538.20062 224.0
[M+K]+ 559.12996 221.1
[M-H]- 519.15952 224.1
[M+Na-2H]- 541.14147 224.4
[M]+ 520.16625 221.9
[M]- 520.16735 221.9
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