CID 3011058

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

Structural Information

Molecular Formula
C42H52N6O8S2
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CSC1=CC=CC=N1)[C@H]([C@@H]([C@H](CSC2=CC=CC=N2)NC(=O)[C@H](C(C)C)NC(=O)OCC3=CC=CC=C3)O)O)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C42H52N6O8S2/c1-27(2)35(47-41(53)55-23-29-15-7-5-8-16-29)39(51)45-31(25-57-33-19-11-13-21-43-33)37(49)38(50)32(26-58-34-20-12-14-22-44-34)46-40(52)36(28(3)4)48-42(54)56-24-30-17-9-6-10-18-30/h5-22,27-28,31-32,35-38,49-50H,23-26H2,1-4H3,(H,45,51)(H,46,52)(H,47,53)(H,48,54)/t31-,32-,35-,36-,37+,38+/m0/s1
InChIKey
KXEXOQBJZCLDNK-JJIMUVMESA-N
Compound name
benzyl N-[(2S)-1-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-1,6-bis(pyridin-2-ylsulfanyl)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

832.3288 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.33608 274.8
[M+Na]+ 855.31802 282.1
[M-H]- 831.32152 279.3
[M+NH4]+ 850.36262 280.2
[M+K]+ 871.29196 268.7
[M+H-H2O]+ 815.32606 252.5
[M+HCOO]- 877.32700 280.6
[M+CH3COO]- 891.34265 299.3
[M+Na-2H]- 853.30347 302.6
[M]+ 832.32825 328.1
[M]- 832.32935 328.1
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.