CID 454880

Chembl1207891

Structural Information

Molecular Formula
C34H40N2O12S2
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NCCS(=O)(=O)O)C(=C1C3=C(C4=C(C=C3C)C(=C(C(=C4C=NCCS(=O)(=O)O)O)O)C(C)C)O)O
InChI
InChI=1S/C34H40N2O12S2/c1-15(2)23-19-11-17(5)25(31(39)27(19)21(29(37)33(23)41)13-35-7-9-49(43,44)45)26-18(6)12-20-24(16(3)4)34(42)30(38)22(28(20)32(26)40)14-36-8-10-50(46,47)48/h11-16,37-42H,7-10H2,1-6H3,(H,43,44,45)(H,46,47,48)
InChIKey
PLGGREVTPIHMQS-UHFFFAOYSA-N
Compound name
2-[[2,3,8-trihydroxy-6-methyl-4-propan-2-yl-7-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-(2-sulfoethyliminomethyl)naphthalen-2-yl]naphthalen-1-yl]methylideneamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

732.2023 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.20958 252.5
[M+Na]+ 755.19152 264.7
[M-H]- 731.19502 255.4
[M+NH4]+ 750.23612 258.3
[M+K]+ 771.16546 250.2
[M+H-H2O]+ 715.19956 240.4
[M+HCOO]- 777.20050 259.7
[M+CH3COO]- 791.21615 285.3
[M+Na-2H]- 753.17697 277.6
[M]+ 732.20175 284.3
[M]- 732.20285 284.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.