CID 511083

Chembl301715

Structural Information

Molecular Formula
C25H33N3O6S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)C4=CC=CC(=C4)OC(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C25H33N3O6S/c1-15(2)34-18-6-4-7-19(14-18)35(32,33)27-12-5-8-21(27)25(31)26-13-11-20-22(26)16(3)23(29)28(20)24(30)17-9-10-17/h4,6-7,14-17,20-22H,5,8-13H2,1-3H3/t16-,20-,21-,22+/m0/s1
InChIKey
NWKZJCQIYOZHJE-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(3-propan-2-yloxyphenyl)sulfonylpyrrolidine-2-carbonyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

503.209 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21628 218.1
[M+Na]+ 526.19822 223.4
[M-H]- 502.20172 228.0
[M+NH4]+ 521.24282 222.9
[M+K]+ 542.17216 219.0
[M+H-H2O]+ 486.20626 214.3
[M+HCOO]- 548.20720 224.2
[M+CH3COO]- 562.22285 238.6
[M+Na-2H]- 524.18367 207.5
[M]+ 503.20845 223.3
[M]- 503.20955 223.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.