CID 172510

70224-88-3

Structural Information

Molecular Formula
C27H28N2O5S
SMILES
CC(C)NC1=C2C(=C(C=C1)NC(C)CCC3=CC=CC=C3S(=O)(=O)O)C(=O)C4=CC=CC=C4C2=O
InChI
InChI=1S/C27H28N2O5S/c1-16(2)28-21-14-15-22(25-24(21)26(30)19-9-5-6-10-20(19)27(25)31)29-17(3)12-13-18-8-4-7-11-23(18)35(32,33)34/h4-11,14-17,28-29H,12-13H2,1-3H3,(H,32,33,34)
InChIKey
IUGGMJIBIQQREU-UHFFFAOYSA-N
Compound name
2-[3-[[9,10-dioxo-4-(propan-2-ylamino)anthracen-1-yl]amino]butyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

492.1719 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17918 214.4
[M+Na]+ 515.16112 218.9
[M-H]- 491.16462 220.2
[M+NH4]+ 510.20572 222.1
[M+K]+ 531.13506 213.7
[M+H-H2O]+ 475.16916 205.5
[M+HCOO]- 537.17010 225.2
[M+CH3COO]- 551.18575 245.6
[M+Na-2H]- 513.14657 216.3
[M]+ 492.17135 218.0
[M]- 492.17245 218.0
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.