CID 469326

Ahpba 17

Structural Information

Molecular Formula
C26H38ClN3O7
SMILES
CC(C)(C)NC(=O)[C@@H]1C[C@@H](CN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CCCO[C@H]3OC)O)Cl
InChI
InChI=1S/C26H38ClN3O7/c1-26(2,3)29-22(32)19-14-17(27)15-30(19)23(33)21(31)18(13-16-9-6-5-7-10-16)28-25(34)37-20-11-8-12-36-24(20)35-4/h5-7,9-10,17-21,24,31H,8,11-15H2,1-4H3,(H,28,34)(H,29,32)/t17-,18-,19-,20-,21-,24+/m0/s1
InChIKey
NTRZCCGGACDLQH-UIOPHLCSSA-N
Compound name
[(2R,3S)-2-methoxyoxan-3-yl] N-[(2S,3S)-4-[(2S,4S)-2-(tert-butylcarbamoyl)-4-chloropyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

539.2398 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.24708 226.0
[M+Na]+ 562.22902 223.6
[M-H]- 538.23252 231.9
[M+NH4]+ 557.27362 228.9
[M+K]+ 578.20296 223.4
[M+H-H2O]+ 522.23706 218.1
[M+HCOO]- 584.23800 230.8
[M+CH3COO]- 598.25365 247.9
[M+Na-2H]- 560.21447 219.6
[M]+ 539.23925 226.2
[M]- 539.24035 226.2
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.