PubChemLite - 197890-44-1 (C19H31N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@H]1[C@H]2[C@@H](CCN2C(=O)/C=C/CN3CCCCC3)N(C1=O)S(=O)(=O)C

InChI

InChI=1S/C19H31N3O4S/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3/b8-7+/t15-,17+,18-/m1/s1

InChIKey

NDNKNUMSTIMSHQ-URZKGLGPSA-N

Compound name

(3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-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]+	398.21080	198.8
[M+Na]+	420.19274	202.8
[M-H]-	396.19624	201.3
[M+NH4]+	415.23734	211.0
[M+K]+	436.16668	199.4
[M+H-H2O]+	380.20078	192.7
[M+HCOO]-	442.20172	203.6
[M+CH3COO]-	456.21737	218.5
[M+Na-2H]-	418.17819	190.7
[M]+	397.20297	197.9
[M]-	397.20407	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.21080

198.8

[M+Na]+

420.19274

202.8

[M-H]-

396.19624

201.3

[M+NH4]+

415.23734

211.0

[M+K]+

436.16668

199.4

[M+H-H2O]+

380.20078

192.7

[M+HCOO]-

442.20172

203.6

[M+CH3COO]-

456.21737

218.5

[M+Na-2H]-

418.17819

190.7

[M]+

397.20297

197.9

[M]-

397.20407

197.9

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

197890-44-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe