PubChemLite - Cemdomespib (C24H30FNO6)

Structural Information

Molecular Formula

SMILES

CC(=O)NCCC1=C(C=C(C=C1)O[C@H]2[C@@H]([C@@H]([C@H](C(O2)(C)C)OC)O)O)C3=CC(=CC=C3)F

InChI

InChI=1S/C24H30FNO6/c1-14(27)26-11-10-15-8-9-18(13-19(15)16-6-5-7-17(25)12-16)31-23-21(29)20(28)22(30-4)24(2,3)32-23/h5-9,12-13,20-23,28-29H,10-11H2,1-4H3,(H,26,27)/t20-,21+,22+,23+/m0/s1

InChIKey

PDBWOHBMJQOBHL-WBADGQHESA-N

Compound name

N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide

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]+	448.21300	208.2
[M+Na]+	470.19494	213.7
[M-H]-	446.19844	214.6
[M+NH4]+	465.23954	216.4
[M+K]+	486.16888	211.5
[M+H-H2O]+	430.20298	198.3
[M+HCOO]-	492.20392	222.3
[M+CH3COO]-	506.21957	232.9
[M+Na-2H]-	468.18039	205.9
[M]+	447.20517	209.6
[M]-	447.20627	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.21300

208.2

[M+Na]+

470.19494

213.7

[M-H]-

446.19844

214.6

[M+NH4]+

465.23954

216.4

[M+K]+

486.16888

211.5

[M+H-H2O]+

430.20298

198.3

[M+HCOO]-

492.20392

222.3

[M+CH3COO]-

506.21957

232.9

[M+Na-2H]-

468.18039

205.9

[M]+

447.20517

209.6

[M]-

447.20627

209.6

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

Cemdomespib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe