CID 5482383

(2s)-2-[[(2s)-2-(benzenesulfonamido)propanoyl]amino]-n-[(1s,2r,3r,4s)-4-[[(2s)-2-[[(2s)-2-(benzenesulfonamido)propanoyl]amino]-3-methyl-butanoyl]amino]-1-benzyl-2,3-dihydroxy-5-phenyl-pentyl]-3-methyl-butanamide

Structural Information

Molecular Formula
C46H60N6O10S2
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NS(=O)(=O)C3=CC=CC=C3)O)O)NS(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C46H60N6O10S2/c1-29(2)39(49-43(55)31(5)51-63(59,60)35-23-15-9-16-24-35)45(57)47-37(27-33-19-11-7-12-20-33)41(53)42(54)38(28-34-21-13-8-14-22-34)48-46(58)40(30(3)4)50-44(56)32(6)52-64(61,62)36-25-17-10-18-26-36/h7-26,29-32,37-42,51-54H,27-28H2,1-6H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/t31-,32-,37-,38-,39-,40-,41+,42+/m0/s1
InChIKey
YTPFXXNCDYODGA-QANARFMXSA-N
Compound name
(2S)-2-[[(2S)-2-(benzenesulfonamido)propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(benzenesulfonamido)propanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

920.3812 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.38848 283.9
[M+Na]+ 943.37042 290.5
[M-H]- 919.37392 293.9
[M+NH4]+ 938.41502 290.7
[M+K]+ 959.34436 279.3
[M+H-H2O]+ 903.37846 260.9
[M+HCOO]- 965.37940 290.8
[M+CH3COO]- 979.39505 293.1
[M+Na-2H]- 941.35587 321.5
[M]+ 920.38065 341.7
[M]- 920.38175 341.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.