CID 495761

Nsc667529

Structural Information

Molecular Formula
C30H31ClN2O9S
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)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H31ClN2O9S/c1-15(34)38-14-24-26(39-16(2)35)27(40-17(3)36)28(41-18(4)37)29(42-24)33-23-8-6-5-7-21(23)25(22(13-32)30(33)43)19-9-11-20(31)12-10-19/h9-12,24,26-29H,5-8,14H2,1-4H3/t24-,26-,27-,28-,29-/m1/s1
InChIKey
LKXWCEZCJGQEEH-SRUILXRCSA-N
Compound name
[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[4-(4-chlorophenyl)-3-cyano-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

630.14386 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.15114 241.3
[M+Na]+ 653.13308 247.7
[M-H]- 629.13658 248.1
[M+NH4]+ 648.17768 241.8
[M+K]+ 669.10702 244.1
[M+H-H2O]+ 613.14112 226.8
[M+HCOO]- 675.14206 239.6
[M+CH3COO]- 689.15771 267.7
[M+Na-2H]- 651.11853 233.9
[M]+ 630.14331 244.7
[M]- 630.14441 244.7
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.