CID 490620

(3as,6s,6ar)-4-(cyclopropanecarbonyl)-1-[(2s)-1-[(3-isopropoxyphenyl)methylsulfonyl]pyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C26H35N3O6S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3S(=O)(=O)CC4=CC(=CC=C4)OC(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C26H35N3O6S/c1-16(2)35-20-7-4-6-18(14-20)15-36(33,34)28-12-5-8-22(28)26(32)27-13-11-21-23(27)17(3)24(30)29(21)25(31)19-9-10-19/h4,6-7,14,16-17,19,21-23H,5,8-13,15H2,1-3H3/t17-,21-,22-,23+/m0/s1
InChIKey
OZFJCTXFYNGJGB-KEIZBESESA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-[(3-propan-2-yloxyphenyl)methylsulfonyl]pyrrolidine-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

1
References

0
Patents

517.2247 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.23198 221.7
[M+Na]+ 540.21392 226.6
[M-H]- 516.21742 231.4
[M+NH4]+ 535.25852 226.0
[M+K]+ 556.18786 222.0
[M+H-H2O]+ 500.22196 217.8
[M+HCOO]- 562.22290 227.5
[M+CH3COO]- 576.23855 241.3
[M+Na-2H]- 538.19937 210.7
[M]+ 517.22415 227.2
[M]- 517.22525 227.2
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.