CID 5479518

2bz4oh5pyrrol-n-indanbuconh2 isostere

Structural Information

Molecular Formula
C30H41N3O4
SMILES
CC(C)(C)NC(=O)[C@@H]1CCCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O
InChI
InChI=1S/C30H41N3O4/c1-30(2,3)32-29(37)25-14-9-15-33(25)19-23(34)17-22(16-20-10-5-4-6-11-20)28(36)31-27-24-13-8-7-12-21(24)18-26(27)35/h4-8,10-13,22-23,25-27,34-35H,9,14-19H2,1-3H3,(H,31,36)(H,32,37)/t22-,23+,25+,26-,27+/m1/s1
InChIKey
KDRBETXPMDUKMX-XXEBQWMLSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

507.3097 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.31698 224.2
[M+Na]+ 530.29892 221.7
[M-H]- 506.30242 229.3
[M+NH4]+ 525.34352 230.9
[M+K]+ 546.27286 218.0
[M+H-H2O]+ 490.30696 216.1
[M+HCOO]- 552.30790 234.7
[M+CH3COO]- 566.32355 244.5
[M+Na-2H]- 528.28437 217.6
[M]+ 507.30915 220.3
[M]- 507.31025 220.3
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.