CID 458910

2-[[4,5-dihydroxy-8-(4-methyl-3-sulfo-anilino)-9,10-dioxo-1-anthryl]amino]-5-methyl-benzenesulfonic acid

Structural Information

Molecular Formula
C28H22N2O10S2
SMILES
CC1=CC(=C(C=C1)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)NC5=CC(=C(C=C5)C)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O10S2/c1-13-3-6-16(22(11-13)42(38,39)40)30-18-8-10-20(32)26-24(18)27(33)23-17(7-9-19(31)25(23)28(26)34)29-15-5-4-14(2)21(12-15)41(35,36)37/h3-12,29-32H,1-2H3,(H,35,36,37)(H,38,39,40)
InChIKey
NFLYMNDDCSLOKL-UHFFFAOYSA-N
Compound name
2-[[4,5-dihydroxy-8-(4-methyl-3-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0716 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.07888 231.7
[M+Na]+ 633.06082 236.2
[M-H]- 609.06432 236.2
[M+NH4]+ 628.10542 232.0
[M+K]+ 649.03476 232.4
[M+H-H2O]+ 593.06886 222.9
[M+HCOO]- 655.06980 234.7
[M+CH3COO]- 669.08545 260.1
[M+Na-2H]- 631.04627 239.0
[M]+ 610.07105 236.9
[M]- 610.07215 236.9
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.