CID 511094

Chembl136258

Structural Information

Molecular Formula
C26H34N4O5
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]3CCCN3C(=O)NC4=CC=C(C=C4)OC(C)C)N(C1=O)C(=O)C5CC5
InChI
InChI=1S/C26H34N4O5/c1-15(2)35-19-10-8-18(9-11-19)27-26(34)28-13-4-5-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)17-6-7-17/h8-11,15-17,20-22H,4-7,12-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1
InChIKey
GBHJBOUYQXDQJT-IRNNPGBSSA-N
Compound name
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-yloxyphenyl)pyrrolidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

482.25293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.26021 214.3
[M+Na]+ 505.24215 217.9
[M-H]- 481.24565 224.1
[M+NH4]+ 500.28675 218.9
[M+K]+ 521.21609 212.6
[M+H-H2O]+ 465.25019 208.2
[M+HCOO]- 527.25113 225.7
[M+CH3COO]- 541.26678 240.9
[M+Na-2H]- 503.22760 202.6
[M]+ 482.25238 215.4
[M]- 482.25348 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.