Chembl138211 (C26H33N3O5)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)N2CCC[C@H]2C(=O)N3CC[C@H]4[C@H]3[C@@H](C(=O)N4C(=O)C5CC5)C

InChI

InChI=1S/C26H33N3O5/c1-3-15-34-19-10-8-17(9-11-19)24(31)27-13-4-5-21(27)26(33)28-14-12-20-22(28)16(2)23(30)29(20)25(32)18-6-7-18/h8-11,16,18,20-22H,3-7,12-15H2,1-2H3/t16-,20-,21-,22+/m0/s1

InChIKey

SQMISRFUDDTPPL-IRNNPGBSSA-N

Compound name

(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propoxybenzoyl)pyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-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]+	468.249306	214.5
[M+Na]+	490.231248	219.3
[M-H]-	466.234754	224.1
[M+NH4]+	485.275853	219.9
[M+K]+	506.205188	213.4
[M+H-H2O]+	450.239290	207.9
[M+HCOO]-	512.240231	225.7
[M+CH3COO]-	526.255881	235.7
[M+Na-2H]-	488.216696	202.2
[M]+	467.24148142	216.6
[M]-	467.24257858	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.249306

214.5

[M+Na]+

490.231248

219.3

[M-H]-

466.234754

224.1

[M+NH4]+

485.275853

219.9

[M+K]+

506.205188

213.4

[M+H-H2O]+

450.239290

207.9

[M+HCOO]-

512.240231

225.7

[M+CH3COO]-

526.255881

235.7

[M+Na-2H]-

488.216696

202.2

[M]+

467.24148142

216.6

[M]-

467.24257858

216.6

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

Chembl138211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe