CID 5481991

L-758,825

Structural Information

Molecular Formula
C38H49N5O5
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=C(N=C5)OCC6
InChI
InChI=1S/C38H49N5O5/c1-38(2,3)41-36(47)32-24-42(22-26-18-28-13-16-48-37(28)39-21-26)14-15-43(32)23-30(44)19-29(17-25-9-5-4-6-10-25)35(46)40-34-31-12-8-7-11-27(31)20-33(34)45/h4-12,18,21,29-30,32-34,44-45H,13-17,19-20,22-24H2,1-3H3,(H,40,46)(H,41,47)/t29-,30+,32+,33-,34+/m1/s1
InChIKey
CFGOUUWGBUPZCL-PPJSLLJVSA-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-butyl-4-(2,3-dihydrofuro[2,3-b]pyridin-5-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

655.37335 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.38063 250.5
[M+Na]+ 678.36257 245.6
[M-H]- 654.36607 257.0
[M+NH4]+ 673.40717 247.2
[M+K]+ 694.33651 242.7
[M+H-H2O]+ 638.37061 240.0
[M+HCOO]- 700.37155 252.6
[M+CH3COO]- 714.38720 272.5
[M+Na-2H]- 676.34802 243.3
[M]+ 655.37280 246.4
[M]- 655.37390 246.4
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.