PubChemLite - Nsc676611 (C25H30N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(CCCCC3)C=C(C2=S)C#N)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C25H30N2O9S/c1-13(28)32-12-20-21(33-14(2)29)22(34-15(3)30)23(35-16(4)31)24(36-20)27-19-9-7-5-6-8-17(19)10-18(11-26)25(27)37/h10,20-24H,5-9,12H2,1-4H3

InChIKey

HXMIHEPUGIHUHJ-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(3-cyano-2-sulfanylidene-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-1-yl)oxan-2-yl]methyl acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	535.17448	216.6
[M+Na]+	557.15642	220.2
[M-H]-	533.15992	221.9
[M+NH4]+	552.20102	219.7
[M+K]+	573.13036	224.3
[M+H-H2O]+	517.16446	203.2
[M+HCOO]-	579.16540	219.5
[M+CH3COO]-	593.18105	250.6
[M+Na-2H]-	555.14187	210.4
[M]+	534.16665	215.2
[M]-	534.16775	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.17448

216.6

[M+Na]+

557.15642

220.2

[M-H]-

533.15992

221.9

[M+NH4]+

552.20102

219.7

[M+K]+

573.13036

224.3

[M+H-H2O]+

517.16446

203.2

[M+HCOO]-

579.16540

219.5

[M+CH3COO]-

593.18105

250.6

[M+Na-2H]-

555.14187

210.4

[M]+

534.16665

215.2

[M]-

534.16775

215.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Nsc676611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe