CID 252650

Nsc74783

Structural Information

Molecular Formula
C42H40N2O6S2
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3S)C(=C1C4=C(C5=C(C=C4C)C(=C(C(=C5C=NC6=CC=CC=C6S)O)O)C(C)C)O)O
InChI
InChI=1S/C42H40N2O6S2/c1-19(2)31-23-15-21(5)33(39(47)35(23)25(37(45)41(31)49)17-43-27-11-7-9-13-29(27)51)34-22(6)16-24-32(20(3)4)42(50)38(46)26(36(24)40(34)48)18-44-28-12-8-10-14-30(28)52/h7-20,45-52H,1-6H3
InChIKey
KBCHLMAWEKXJHG-UHFFFAOYSA-N
Compound name
3-methyl-5-propan-2-yl-8-[(2-sulfanylphenyl)iminomethyl]-2-[1,6,7-trihydroxy-3-methyl-5-propan-2-yl-8-[(2-sulfanylphenyl)iminomethyl]naphthalen-2-yl]naphthalene-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.2328 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.24008 270.5
[M+Na]+ 755.22202 274.9
[M-H]- 731.22552 278.0
[M+NH4]+ 750.26662 267.2
[M+K]+ 771.19596 269.1
[M+H-H2O]+ 715.23006 258.9
[M+HCOO]- 777.23100 271.9
[M+CH3COO]- 791.24665 271.9
[M+Na-2H]- 753.20747 265.9
[M]+ 732.23225 278.6
[M]- 732.23335 278.6
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.