CID 155802139

(2r)-n-[(2r,5r,8r,11r,12r,15r,18r,21s)-2,5-dibenzyl-8-[(2r)-butan-2-yl]-21-methoxy-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
C44H62N6O11
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)OC)CC(C)C)NC(=O)[C@@H](CO)O)C
InChI
InChI=1S/C44H62N6O11/c1-8-26(4)36-44(59)61-27(5)37(48-40(55)34(52)24-51)41(56)46-31(21-25(2)3)38(53)45-30-19-20-35(60-7)50(42(30)57)33(23-29-17-13-10-14-18-29)43(58)49(6)32(39(54)47-36)22-28-15-11-9-12-16-28/h9-18,25-27,30-37,51-52H,8,19-24H2,1-7H3,(H,45,53)(H,46,56)(H,47,54)(H,48,55)/t26-,27-,30-,31-,32-,33-,34-,35+,36-,37-/m1/s1
InChIKey
JRYZCWOROGUEPY-RRVYKHFZSA-N
Compound name
(2R)-N-[(2R,5R,8R,11R,12R,15R,18R,21S)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-21-methoxy-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

850.44763 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.45491 291.4
[M+Na]+ 873.43685 294.0
[M-H]- 849.44035 282.4
[M+NH4]+ 868.48145 289.0
[M+K]+ 889.41079 271.6
[M+H-H2O]+ 833.44489 263.8
[M+HCOO]- 895.44583 289.6
[M+CH3COO]- 909.46148 292.3
[M+Na-2H]- 871.42230 300.8
[M]+ 850.44708 303.8
[M]- 850.44818 303.8
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.