CID 490617

(3as,6s,6ar)-4-(cyclopropanecarbonyl)-1-[(2s)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]piperidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C29H36N4O5S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCCN3S(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)N(C1=O)C(=O)C6CC6
InChI
InChI=1S/C29H36N4O5S/c1-18-26-23(33(27(18)34)28(35)19-13-14-19)15-17-31(26)29(36)24-10-4-5-16-32(24)39(37,38)25-12-7-8-20-21(25)9-6-11-22(20)30(2)3/h6-9,11-12,18-19,23-24,26H,4-5,10,13-17H2,1-3H3/t18-,23-,24-,26+/m0/s1
InChIKey
FTRJQCNESCLCSI-ZMSGJQCASA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpiperidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

552.24066 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.24794 229.9
[M+Na]+ 575.22988 234.1
[M-H]- 551.23338 240.1
[M+NH4]+ 570.27448 231.8
[M+K]+ 591.20382 228.7
[M+H-H2O]+ 535.23792 223.9
[M+HCOO]- 597.23886 234.2
[M+CH3COO]- 611.25451 254.3
[M+Na-2H]- 573.21533 222.1
[M]+ 552.24011 232.7
[M]- 552.24121 232.7
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.