CID 471946

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

Structural Information

Molecular Formula
C52H70N4O12S2
SMILES
CC(C)[C@@H](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(CC3=CC=CC=C3)CS(=O)(=O)CCO)O)O)NC(=O)C(CC4=CC=CC=C4)CS(=O)(=O)CCO
InChI
InChI=1S/C52H70N4O12S2/c1-35(2)45(55-49(61)41(33-69(65,66)27-25-57)29-37-17-9-5-10-18-37)51(63)53-43(31-39-21-13-7-14-22-39)47(59)48(60)44(32-40-23-15-8-16-24-40)54-52(64)46(36(3)4)56-50(62)42(34-70(67,68)28-26-58)30-38-19-11-6-12-20-38/h5-24,35-36,41-48,57-60H,25-34H2,1-4H3,(H,53,63)(H,54,64)(H,55,61)(H,56,62)/t41?,42?,43-,44-,45-,46-,47+,48+/m0/s1
InChIKey
SFDDBNNWUFXDKC-YBAHKVGASA-N
Compound name
(2S)-2-[[2-benzyl-3-(2-hydroxyethylsulfonyl)propanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[2-benzyl-3-(2-hydroxyethylsulfonyl)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

1006.4432 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4505 289.8
[M+Na]+ 1029.4324 296.5
[M-H]- 1005.4359 300.0
[M+NH4]+ 1024.4770 296.3
[M+K]+ 1045.4064 283.3
[M+H-H2O]+ 989.44046 266.6
[M+HCOO]- 1051.4414 296.4
[M+CH3COO]- 1065.4571 324.1
[M+Na-2H]- 1027.4179 325.1
[M]+ 1006.4427 343.3
[M]- 1006.4437 343.3
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.