CID 5481481

L 756423

Structural Information

Molecular Formula
C39H48N4O5
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CC6=CC=CC=C6O5
InChI
InChI=1S/C39H48N4O5/c1-39(2,3)41-38(47)33-25-42(24-31-21-28-14-8-10-16-35(28)48-31)17-18-43(33)23-30(44)20-29(19-26-11-5-4-6-12-26)37(46)40-36-32-15-9-7-13-27(32)22-34(36)45/h4-16,21,29-30,33-34,36,44-45H,17-20,22-25H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,33+,34-,36+/m1/s1
InChIKey
AOMZDQMIOCTPQP-QHQMVRJISA-N
Compound name
(2S)-4-(1-benzofuran-2-ylmethyl)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butylpiperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

80
Patents

652.3625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.36978 252.2
[M+Na]+ 675.35172 248.8
[M-H]- 651.35522 260.6
[M+NH4]+ 670.39632 250.6
[M+K]+ 691.32566 245.7
[M+H-H2O]+ 635.35976 242.2
[M+HCOO]- 697.36070 258.0
[M+CH3COO]- 711.37635 271.9
[M+Na-2H]- 673.33717 246.0
[M]+ 652.36195 250.6
[M]- 652.36305 250.6
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