CID 172508

70224-87-2

Structural Information

Molecular Formula
C25H24N2O6S
SMILES
CC(C)NC1=C2C(=C(C=C1)NC3=C(C(=CC=C3)S(=O)(=O)O)COC)C(=O)C4=CC=CC=C4C2=O
InChI
InChI=1S/C25H24N2O6S/c1-14(2)26-19-11-12-20(23-22(19)24(28)15-7-4-5-8-16(15)25(23)29)27-18-9-6-10-21(34(30,31)32)17(18)13-33-3/h4-12,14,26-27H,13H2,1-3H3,(H,30,31,32)
InChIKey
MJECXTDJKWZAJP-UHFFFAOYSA-N
Compound name
3-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]-2-(methoxymethyl)benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

480.1355 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.14278 209.8
[M+Na]+ 503.12472 216.0
[M-H]- 479.12822 216.3
[M+NH4]+ 498.16932 218.2
[M+K]+ 519.09866 211.5
[M+H-H2O]+ 463.13276 200.9
[M+HCOO]- 525.13370 222.3
[M+CH3COO]- 539.14935 242.7
[M+Na-2H]- 501.11017 213.2
[M]+ 480.13495 215.1
[M]- 480.13605 215.1
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.