CID 381282

Nsc667718

Structural Information

Molecular Formula
C27H28N2O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCC3)C(=C(C2=S)C#N)C4=CC=CO4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H28N2O10S/c1-13(30)35-12-21-23(36-14(2)31)24(37-15(3)32)25(38-16(4)33)26(39-21)29-19-8-5-7-17(19)22(18(11-28)27(29)40)20-9-6-10-34-20/h6,9-10,21,23-26H,5,7-8,12H2,1-4H3
InChIKey
DVTUVARBTBDACU-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-cyano-4-(furan-2-yl)-2-sulfanylidene-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.1465 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.15378 233.1
[M+Na]+ 595.13572 240.0
[M-H]- 571.13922 241.5
[M+NH4]+ 590.18032 237.0
[M+K]+ 611.10966 238.9
[M+H-H2O]+ 555.14376 220.9
[M+HCOO]- 617.14470 238.3
[M+CH3COO]- 631.16035 257.4
[M+Na-2H]- 593.12117 224.4
[M]+ 572.14595 237.7
[M]- 572.14705 237.7
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.