CID 155802323

(2r)-n-[(2r,5r,8r,11s,12r,15r,18r,21s)-2,5-dibenzyl-8-[(2r)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

Structural Information

Molecular Formula
C43H60N6O11
SMILES
CC[C@@H](C)[C@@H]1C(=O)O[C@H]([C@H](C(=O)N[C@@H](C(=O)N[C@@H]2CC[C@@H](N(C2=O)[C@@H](C(=O)N([C@@H](C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@@H](CO)O)C
InChI
InChI=1S/C43H60N6O11/c1-7-25(4)35-43(59)60-26(5)36(47-39(55)33(51)23-50)40(56)45-30(20-24(2)3)37(53)44-29-18-19-34(52)49(41(29)57)32(22-28-16-12-9-13-17-28)42(58)48(6)31(38(54)46-35)21-27-14-10-8-11-15-27/h8-17,24-26,29-36,50-52H,7,18-23H2,1-6H3,(H,44,53)(H,45,56)(H,46,54)(H,47,55)/t25-,26+,29-,30-,31-,32-,33-,34+,35-,36-/m1/s1
InChIKey
SCXNOQFFIUQBPJ-PSOZZUMASA-N
Compound name
(2R)-N-[(2R,5R,8R,11S,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

836.432 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.43928 287.2
[M+Na]+ 859.42122 289.6
[M-H]- 835.42472 278.0
[M+NH4]+ 854.46582 284.7
[M+K]+ 875.39516 268.0
[M+H-H2O]+ 819.42926 259.6
[M+HCOO]- 881.43020 285.4
[M+CH3COO]- 895.44585 288.2
[M+Na-2H]- 857.40667 296.6
[M]+ 836.43145 299.4
[M]- 836.43255 299.4
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

No patent data available for this compound.