CID 458912

4,8-bis(3-chloro-2-hydroxypropylamino)-1,5-dihydroxy-2,6-anthraquinonedisulfonic acid

Structural Information

Molecular Formula
C20H20Cl2N2O12S2
SMILES
C1=C(C2=C(C(=C1S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C=C3NCC(CCl)O)S(=O)(=O)O)O)NCC(CCl)O
InChI
InChI=1S/C20H20Cl2N2O12S2/c21-3-7(25)5-23-9-1-11(37(31,32)33)17(27)15-13(9)19(29)16-14(20(15)30)10(24-6-8(26)4-22)2-12(18(16)28)38(34,35)36/h1-2,7-8,23-28H,3-6H2,(H,31,32,33)(H,34,35,36)
InChIKey
XPHZRKVIUSHYNT-UHFFFAOYSA-N
Compound name
4,8-bis[(3-chloro-2-hydroxypropyl)amino]-1,5-dihydroxy-9,10-dioxoanthracene-2,6-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.98346 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.99074 206.8
[M+Na]+ 636.97268 200.1
[M-H]- 612.97618 191.1
[M+NH4]+ 632.01728 208.0
[M+K]+ 652.94662 206.5
[M+H-H2O]+ 596.98072 205.6
[M+HCOO]- 658.98166 198.3
[M+CH3COO]- 672.99731 251.4
[M+Na-2H]- 634.95813 216.5
[M]+ 613.98291 213.3
[M]- 613.98401 213.3
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.