CID 465740

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

Structural Information

Molecular Formula
C31H43N3O6S
SMILES
CC(C)[C@H](CC1=CC=CC=C1)NC(=O)C[C@H]2[C@H](O2)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)C
InChI
InChI=1S/C31H43N3O6S/c1-20(2)24(17-22-13-9-7-10-14-22)33-27(36)19-26-28(40-26)25(18-23-15-11-8-12-16-23)34-30(37)29(32-21(3)35)31(4,5)41(6,38)39/h7-16,20,24-26,28-29H,17-19H2,1-6H3,(H,32,35)(H,33,36)(H,34,37)/t24-,25-,26-,28+,29+/m0/s1
InChIKey
HSBZOEAQEREFCK-KUMGNDDNSA-N
Compound name
(2R)-2-acetamido-3-methyl-N-[(1S)-1-[(2R,3S)-3-[2-[[(2S)-3-methyl-1-phenylbutan-2-yl]amino]-2-oxoethyl]oxiran-2-yl]-2-phenylethyl]-3-methylsulfonylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.28723 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29451 224.5
[M+Na]+ 608.27645 222.3
[M-H]- 584.27995 232.2
[M+NH4]+ 603.32105 220.6
[M+K]+ 624.25039 220.9
[M+H-H2O]+ 568.28449 216.2
[M+HCOO]- 630.28543 233.5
[M+CH3COO]- 644.30108 263.9
[M+Na-2H]- 606.26190 222.6
[M]+ 585.28668 231.4
[M]- 585.28778 231.4
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.