CID 471945

Chembl568817

Structural Information

Molecular Formula
C42H66N4O10S2
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)CCS(=O)(=O)C(C)(C)C)O)O)NC(=O)CCS(=O)(=O)C(C)(C)C
InChI
InChI=1S/C42H66N4O10S2/c1-27(2)35(45-33(47)21-23-57(53,54)41(5,6)7)39(51)43-31(25-29-17-13-11-14-18-29)37(49)38(50)32(26-30-19-15-12-16-20-30)44-40(52)36(28(3)4)46-34(48)22-24-58(55,56)42(8,9)10/h11-20,27-28,31-32,35-38,49-50H,21-26H2,1-10H3,(H,43,51)(H,44,52)(H,45,47)(H,46,48)/t31-,32-,35-,36-,37+,38+/m0/s1
InChIKey
RCQBXHQIQXTEOF-JJIMUVMESA-N
Compound name
(2S)-2-(3-tert-butylsulfonylpropanoylamino)-N-[(2S,3R,4R,5S)-5-[[(2S)-2-(3-tert-butylsulfonylpropanoylamino)-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

850.42206 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.42934 249.5
[M+Na]+ 873.41128 256.8
[M-H]- 849.41478 257.9
[M+NH4]+ 868.45588 255.7
[M+K]+ 889.38522 242.4
[M+H-H2O]+ 833.41932 229.9
[M+HCOO]- 895.42026 256.9
[M+CH3COO]- 909.43591 303.7
[M+Na-2H]- 871.39673 285.1
[M]+ 850.42151 296.4
[M]- 850.42261 296.4
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.