CID 465742

(2r)-2-acetamido-n-[(1s)-1-[(2r,3s)-3-[2-[(1-isopropyl-2-methyl-propyl)amino]-2-oxo-ethyl]oxiran-2-yl]-2-phenyl-ethyl]-3-methyl-3-methylsulfonyl-butanamide

Structural Information

Molecular Formula
C27H43N3O6S
SMILES
CC(C)C(C(C)C)NC(=O)C[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C
InChI
InChI=1S/C27H43N3O6S/c1-16(2)23(17(3)4)30-22(32)15-21-24(36-21)20(14-19-12-10-9-11-13-19)29-26(33)25(28-18(5)31)27(6,7)37(8,34)35/h9-13,16-17,20-21,23-25H,14-15H2,1-8H3,(H,28,31)(H,29,33)(H,30,32)/t20-,21-,24+,25+/m0/s1
InChIKey
NUDFIPLQZZWULC-KXTAGPOFSA-N
Compound name
(2R)-2-acetamido-N-[(1S)-1-[(2R,3S)-3-[2-(2,4-dimethylpentan-3-ylamino)-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methyl-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

537.28723 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.29451 214.6
[M+Na]+ 560.27645 213.0
[M-H]- 536.27995 219.9
[M+NH4]+ 555.32105 213.2
[M+K]+ 576.25039 212.1
[M+H-H2O]+ 520.28449 207.3
[M+HCOO]- 582.28543 222.3
[M+CH3COO]- 596.30108 257.5
[M+Na-2H]- 558.26190 210.7
[M]+ 537.28668 222.2
[M]- 537.28778 222.2
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.