CID 495884

Nsc671807

Structural Information

Molecular Formula
C33H32N2O10S
SMILES
CC(=O)OC[C@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)N2C(=CC(=C(C2=S)C#N)C3=CC=C(C=C3)OC)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C33H32N2O10S/c1-18(36)41-17-28-29(42-19(2)37)30(43-20(3)38)31(44-21(4)39)32(45-28)35-27(23-9-7-6-8-10-23)15-25(26(16-34)33(35)46)22-11-13-24(40-5)14-12-22/h6-15,28-32H,17H2,1-5H3/t28-,29-,30-,31-,32-/m0/s1
InChIKey
CTPGLRSMEZXAFK-XDIGFQIYSA-N
Compound name
[(2S,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidenepyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.1778 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.18508 253.5
[M+Na]+ 671.16702 258.6
[M-H]- 647.17052 261.8
[M+NH4]+ 666.21162 250.5
[M+K]+ 687.14096 256.7
[M+H-H2O]+ 631.17506 235.4
[M+HCOO]- 693.17600 258.1
[M+CH3COO]- 707.19165 271.9
[M+Na-2H]- 669.15247 244.9
[M]+ 648.17725 256.9
[M]- 648.17835 256.9
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.