PubChemLite - Schembl30705126 (C30H34F6N2O2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1CO[C@@]23N1C(=O)CC[C@@H]2C[C@H](CC3)N(CC4=CC=C(C=C4)C(F)(F)F)CC5=CC=C(C=C5)C(F)(F)F

InChI

InChI=1S/C30H34F6N2O2/c1-19(2)26-18-40-28-14-13-25(15-24(28)11-12-27(39)38(26)28)37(16-20-3-7-22(8-4-20)29(31,32)33)17-21-5-9-23(10-6-21)30(34,35)36/h3-10,19,24-26H,11-18H2,1-2H3/t24-,25+,26-,28-/m1/s1

InChIKey

TWHKUZYVAZFHBI-IYOUEGCASA-N

Compound name

(3S,7aR,9S,11aR)-9-[bis[[4-(trifluoromethyl)phenyl]methyl]amino]-3-propan-2-yl-3,6,7,7a,8,9,10,11-octahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one

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]+	569.25972	239.5
[M+Na]+	591.24166	242.5
[M-H]-	567.24516	242.0
[M+NH4]+	586.28626	245.5
[M+K]+	607.21560	236.9
[M+H-H2O]+	551.24970	224.0
[M+HCOO]-	613.25064	240.3
[M+CH3COO]-	627.26629	258.1
[M+Na-2H]-	589.22711	233.3
[M]+	568.25189	228.6
[M]-	568.25299	228.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.25972

239.5

[M+Na]+

591.24166

242.5

[M-H]-

567.24516

242.0

[M+NH4]+

586.28626

245.5

[M+K]+

607.21560

236.9

[M+H-H2O]+

551.24970

224.0

[M+HCOO]-

613.25064

240.3

[M+CH3COO]-

627.26629

258.1

[M+Na-2H]-

589.22711

233.3

[M]+

568.25189

228.6

[M]-

568.25299

228.6

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

Schembl30705126

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe