CID 112367

70179-77-0

Structural Information

Molecular Formula
C28H30N2O8S
SMILES
CC1=CC(=C(C(=C1NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)OCCOCCOC)C)S(=O)(=O)O)C
InChI
InChI=1S/C28H30N2O8S/c1-15-13-16(2)28(39(33,34)35)17(3)25(15)30-20-14-21(38-12-11-37-10-9-36-4)24(29)23-22(20)26(31)18-7-5-6-8-19(18)27(23)32/h5-8,13-14,30H,9-12,29H2,1-4H3,(H,33,34,35)
InChIKey
MTIUYSJKMWPFRW-UHFFFAOYSA-N
Compound name
3-[[4-amino-3-[2-(2-methoxyethoxy)ethoxy]-9,10-dioxoanthracen-1-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

554.1723 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.17958 231.9
[M+Na]+ 577.16152 242.9
[M+NH4]+ 572.20612 235.2
[M+K]+ 593.13546 235.6
[M-H]- 553.16502 234.6
[M+Na-2H]- 575.14697 234.2
[M]+ 554.17175 234.5
[M]- 554.17285 234.5
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