PubChemLite - Urea, n-[(3as,4s,7s,7ar)-1,3,3a,4,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-(4-methoxy)phenyl- (C22H27N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12CC[C@@](C=C1)([C@@H]3[C@H]2C(=O)N(C3=O)NC(=O)NC4=CC=C(C=C4)OC)C

InChI

InChI=1S/C22H27N3O4/c1-13(2)22-11-9-21(3,10-12-22)16-17(22)19(27)25(18(16)26)24-20(28)23-14-5-7-15(29-4)8-6-14/h5-9,11,13,16-17H,10,12H2,1-4H3,(H2,23,24,28)/t16-,17+,21-,22+/m1/s1

InChIKey

POSAUVIFHHROSF-XQTRSNPVSA-N

Compound name

1-(4-methoxyphenyl)-3-[(1S,2S,6R,7S)-1-methyl-3,5-dioxo-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]urea

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]+	398.20744	189.6
[M+Na]+	420.18938	193.6
[M-H]-	396.19288	190.4
[M+NH4]+	415.23398	208.8
[M+K]+	436.16332	190.4
[M+H-H2O]+	380.19742	182.0
[M+HCOO]-	442.19836	199.5
[M+CH3COO]-	456.21401	232.4
[M+Na-2H]-	418.17483	194.9
[M]+	397.19961	193.1
[M]-	397.20071	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.20744

189.6

[M+Na]+

420.18938

193.6

[M-H]-

396.19288

190.4

[M+NH4]+

415.23398

208.8

[M+K]+

436.16332

190.4

[M+H-H2O]+

380.19742

182.0

[M+HCOO]-

442.19836

199.5

[M+CH3COO]-

456.21401

232.4

[M+Na-2H]-

418.17483

194.9

[M]+

397.19961

193.1

[M]-

397.20071

193.1

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

Urea, n-[(3as,4s,7s,7ar)-1,3,3a,4,7,7a-hexahydro-4-methyl-7-(1-methylethyl)-1,3-dioxo-4,7-ethano-2h-isoindol-2-yl]-n'-(4-methoxy)phenyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe