CID 3011061

Benzyl n-[(1s)-1-[[(1r,2r,3r,4r)-4-[[(2s)-2-(benzyloxycarbonylamino)-3-methyl-butanoyl]amino]-5-tert-butylsulfanyl-1-(tert-butylsulfanylmethyl)-2,3-dihydroxy-pentyl]carbamoyl]-2-methyl-propyl]carbamate

Structural Information

Molecular Formula
C40H62N4O8S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CSC(C)(C)C)[C@H]([C@@H]([C@H](CSC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCC1=CC=CC=C1)O)O)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C40H62N4O8S2/c1-25(2)31(43-37(49)51-21-27-17-13-11-14-18-27)35(47)41-29(23-53-39(5,6)7)33(45)34(46)30(24-54-40(8,9)10)42-36(48)32(26(3)4)44-38(50)52-22-28-19-15-12-16-20-28/h11-20,25-26,29-34,45-46H,21-24H2,1-10H3,(H,41,47)(H,42,48)(H,43,49)(H,44,50)/t29-,30-,31-,32-,33+,34+/m0/s1
InChIKey
ROZFGANWQPMHDX-UWPASDSESA-N
Compound name
benzyl N-[(2S)-1-[[(2R,3R,4R,5R)-1,6-bis(tert-butylsulfanyl)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.4009 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.40818 258.4
[M+Na]+ 813.39012 268.8
[M-H]- 789.39362 266.8
[M+NH4]+ 808.43472 271.5
[M+K]+ 829.36406 269.3
[M+H-H2O]+ 773.39816 257.8
[M+HCOO]- 835.39910 240.9
[M+CH3COO]- 849.41475 296.2
[M+Na-2H]- 811.37557 294.9
[M]+ 790.40035 255.8
[M]- 790.40145 255.8
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.