CID 511084

Chembl343989

Structural Information

Molecular Formula
C25H33N3O6S
SMILES
CCCOC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)N3CC[C@H]4[C@H]3[C@@H](C(=O)N4C(=O)C5CC5)C
InChI
InChI=1S/C25H33N3O6S/c1-3-15-34-18-8-10-19(11-9-18)35(32,33)27-13-4-5-21(27)25(31)26-14-12-20-22(26)16(2)23(29)28(20)24(30)17-6-7-17/h8-11,16-17,20-22H,3-7,12-15H2,1-2H3/t16-,20-,21-,22+/m0/s1
InChIKey
ODVIJZPAAKWYSR-IRNNPGBSSA-N
Compound name
(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-(4-propoxyphenyl)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

2
References

2
Patents

503.209 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21628 219.9
[M+Na]+ 526.19822 225.6
[M-H]- 502.20172 229.7
[M+NH4]+ 521.24282 224.8
[M+K]+ 542.17216 220.6
[M+H-H2O]+ 486.20626 215.7
[M+HCOO]- 548.20720 226.9
[M+CH3COO]- 562.22285 237.8
[M+Na-2H]- 524.18367 209.9
[M]+ 503.20845 225.5
[M]- 503.20955 225.5
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

patents stripe