CID 482032

[1r*,2s*(2s*,3r*)]-n-[2-hydroxy-3-[[2-hydroxy-3-[[(2-hydroxy-1,1-diemthyethoxy)carbonyl]-amino]-4-phenylbutyl]amino-1-(phenylmethyl)propyl]-n,n-(2-methoxycarbonyl)-3-methyl-l-valinamide

Structural Information

Molecular Formula
C33H50N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)CO)O)O)NC(=O)OC
InChI
InChI=1S/C33H50N4O8/c1-32(2,3)28(37-30(42)44-6)29(41)35-24(17-22-13-9-7-10-14-22)26(39)19-34-20-27(40)25(18-23-15-11-8-12-16-23)36-31(43)45-33(4,5)21-38/h7-16,24-28,34,38-40H,17-21H2,1-6H3,(H,35,41)(H,36,43)(H,37,42)/t24-,25-,26+,27+,28+/m0/s1
InChIKey
NZNGVFQXCILHBK-UZSVIBPSSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.36285 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.37013 247.0
[M+Na]+ 653.35207 233.0
[M-H]- 629.35557 231.9
[M+NH4]+ 648.39667 227.5
[M+K]+ 669.32601 241.3
[M+H-H2O]+ 613.36011 237.3
[M+HCOO]- 675.36105 214.5
[M+CH3COO]- 689.37670 270.5
[M+Na-2H]- 651.33752 242.2
[M]+ 630.36230 212.6
[M]- 630.36340 212.6
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.