CID 252672

Nsc74834

Structural Information

Molecular Formula
C42H40N2O7S2
SMILES
CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=NC3=CC=CC=C3SSC4=CC=CC=C4N)C(=C1C5=C(C6=C(C=C5C)C(=C(C(=C6C=O)O)O)C(C)C)O)O
InChI
InChI=1S/C42H40N2O7S2/c1-19(2)31-23-15-21(5)33(34-22(6)16-24-32(20(3)4)42(51)38(47)26(18-45)36(24)40(34)49)39(48)35(23)25(37(46)41(31)50)17-44-28-12-8-10-14-30(28)53-52-29-13-9-7-11-27(29)43/h7-20,46-51H,43H2,1-6H3
InChIKey
UUSQTFOMYFJGOQ-UHFFFAOYSA-N
Compound name
7-[8-[[2-[(2-aminophenyl)disulfanyl]phenyl]iminomethyl]-1,6,7-trihydroxy-3-methyl-5-propan-2-ylnaphthalen-2-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.2277 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.23498 271.4
[M+Na]+ 771.21692 274.6
[M-H]- 747.22042 277.1
[M+NH4]+ 766.26152 266.4
[M+K]+ 787.19086 269.4
[M+H-H2O]+ 731.22496 260.2
[M+HCOO]- 793.22590 271.1
[M+CH3COO]- 807.24155 292.3
[M+Na-2H]- 769.20237 296.8
[M]+ 748.22715 278.6
[M]- 748.22825 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.