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 219.6
[M+Na]+ 570.16695 220.9
[M-H]- 546.17045 226.8
[M+NH4]+ 565.21155 223.7
[M+K]+ 586.14089 215.9
[M+H-H2O]+ 530.17499 209.3
[M+HCOO]- 592.17593 229.2
[M+CH3COO]- 606.19158 254.8
[M+Na-2H]- 568.15240 223.6
[M]+ 547.17718 217.8
[M]- 547.17828 217.8
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.