CID 495760

Nsc667528

Structural Information

Molecular Formula
C31H34N2O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C3=C(CCCC3)C(=C(C2=S)C#N)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H34N2O10S/c1-16(34)39-15-25-27(40-17(2)35)28(41-18(3)36)29(42-19(4)37)30(43-25)33-24-9-7-6-8-22(24)26(23(14-32)31(33)44)20-10-12-21(38-5)13-11-20/h10-13,25,27-30H,6-9,15H2,1-5H3/t25-,27-,28-,29-,30-/m1/s1
InChIKey
AFIDDLTZVBGWEE-VDFIJDOYSA-N
Compound name
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-cyano-4-(4-methoxyphenyl)-2-sulfanylidene-5,6,7,8-tetrahydroquinolin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.1934 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.20068 243.7
[M+Na]+ 649.18262 248.2
[M-H]- 625.18612 249.7
[M+NH4]+ 644.22722 242.9
[M+K]+ 665.15656 246.4
[M+H-H2O]+ 609.19066 227.7
[M+HCOO]- 671.19160 245.3
[M+CH3COO]- 685.20725 269.5
[M+Na-2H]- 647.16807 236.1
[M]+ 626.19285 246.1
[M]- 626.19395 246.1
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.