CID 5743727

Einecs 280-147-7

Structural Information

Molecular Formula
C27H28N2O6S
SMILES
CC(C)NC1=C2C(=C(C=C1)NC3=C(C=C(C=C3)C(C)(C)C)S(=O)(=O)O)C(=O)C4=C(C2=O)C=CC=C4O
InChI
InChI=1S/C27H28N2O6S/c1-14(2)28-18-11-12-19(24-23(18)25(31)16-7-6-8-20(30)22(16)26(24)32)29-17-10-9-15(27(3,4)5)13-21(17)36(33,34)35/h6-14,28-30H,1-5H3,(H,33,34,35)
InChIKey
HYDKRFFZZPRHIB-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-[[8-hydroxy-9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.1668 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.17408 219.4
[M+Na]+ 531.15602 230.0
[M+NH4]+ 526.20062 223.5
[M+K]+ 547.12996 223.7
[M-H]- 507.15952 221.8
[M+Na-2H]- 529.14147 223.1
[M]+ 508.16625 221.9
[M]- 508.16735 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

No patent data available for this compound.