CID 395026

Nsc699188

Structural Information

Molecular Formula
C32H29N3O7S
SMILES
COC1=CC=C(C=C1)C2=C(C(=S)N(C(=C2C(=O)NC3=CC=CC=C3)C4=CC=CC=C4)C5C(C(C(C(O5)CO)O)O)O)C#N
InChI
InChI=1S/C32H29N3O7S/c1-41-21-14-12-18(13-15-21)24-22(16-33)32(43)35(31-29(39)28(38)27(37)23(17-36)42-31)26(19-8-4-2-5-9-19)25(24)30(40)34-20-10-6-3-7-11-20/h2-15,23,27-29,31,36-39H,17H2,1H3,(H,34,40)
InChIKey
REDRMMISQRFKBZ-UHFFFAOYSA-N
Compound name
5-cyano-4-(4-methoxyphenyl)-N,2-diphenyl-6-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.1726 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.17988 251.9
[M+Na]+ 622.16182 258.2
[M-H]- 598.16532 258.2
[M+NH4]+ 617.20642 248.3
[M+K]+ 638.13576 251.0
[M+H-H2O]+ 582.16986 234.1
[M+HCOO]- 644.17080 254.9
[M+CH3COO]- 658.18645 253.3
[M+Na-2H]- 620.14727 245.5
[M]+ 599.17205 246.2
[M]- 599.17315 246.2
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.