CID 3011060

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

Structural Information

Molecular Formula
C44H66N4O8S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CSC1CCCCC1)[C@H]([C@@H]([C@H](CSC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C44H66N4O8S2/c1-29(2)37(47-43(53)55-25-31-17-9-5-10-18-31)41(51)45-35(27-57-33-21-13-7-14-22-33)39(49)40(50)36(28-58-34-23-15-8-16-24-34)46-42(52)38(30(3)4)48-44(54)56-26-32-19-11-6-12-20-32/h5-6,9-12,17-20,29-30,33-40,49-50H,7-8,13-16,21-28H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t35-,36-,37-,38-,39+,40+/m0/s1
InChIKey
FLOKKPAFYZUZSB-RRUVMKMCSA-N
Compound name
benzyl N-[(2S)-1-[[(2R,3R,4R,5R)-1,6-bis(cyclohexylsulfanyl)-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

842.4322 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.43948 283.0
[M+Na]+ 865.42142 287.7
[M-H]- 841.42492 288.0
[M+NH4]+ 860.46602 287.8
[M+K]+ 881.39536 254.3
[M+H-H2O]+ 825.42946 262.3
[M+HCOO]- 887.43040 288.1
[M+CH3COO]- 901.44605 303.1
[M+Na-2H]- 863.40687 316.5
[M]+ 842.43165 329.9
[M]- 842.43275 329.9
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.