CID 172934

71889-06-0

Structural Information

Molecular Formula
C29H29N3O6S
SMILES
C1CCC(CC1)NC2=C3C(=C(C=C2)NCCC(=O)NC4=CC=CC=C4S(=O)(=O)O)C(=O)C5=CC=CC=C5C3=O
InChI
InChI=1S/C29H29N3O6S/c33-25(32-21-12-6-7-13-24(21)39(36,37)38)16-17-30-22-14-15-23(31-18-8-2-1-3-9-18)27-26(22)28(34)19-10-4-5-11-20(19)29(27)35/h4-7,10-15,18,30-31H,1-3,8-9,16-17H2,(H,32,33)(H,36,37,38)
InChIKey
VERIGYKBCKHETI-UHFFFAOYSA-N
Compound name
2-[3-[[4-(cyclohexylamino)-9,10-dioxoanthracen-1-yl]amino]propanoylamino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

547.17773 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.18501 221.7
[M+Na]+ 570.16695 231.0
[M+NH4]+ 565.21155 226.3
[M+K]+ 586.14089 223.2
[M-H]- 546.17045 227.1
[M+Na-2H]- 568.15240 227.5
[M]+ 547.17718 224.6
[M]- 547.17828 224.6
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.