CID 471948

Chembl568977

Structural Information

Molecular Formula
C44H56N6O10S2
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)C3=CC=NC=C3)O)O)NC(=O)CCS(=O)(=O)C4=CC=NC=C4
InChI
InChI=1S/C44H56N6O10S2/c1-29(2)39(49-37(51)19-25-61(57,58)33-15-21-45-22-16-33)43(55)47-35(27-31-11-7-5-8-12-31)41(53)42(54)36(28-32-13-9-6-10-14-32)48-44(56)40(30(3)4)50-38(52)20-26-62(59,60)34-17-23-46-24-18-34/h5-18,21-24,29-30,35-36,39-42,53-54H,19-20,25-28H2,1-4H3,(H,47,55)(H,48,56)(H,49,51)(H,50,52)/t35-,36-,39-,40-,41+,42+/m0/s1
InChIKey
DSZLAZZREONMBF-ZZDDQDSOSA-N
Compound name
(2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(3-pyridin-4-ylsulfonylpropanoylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-(3-pyridin-4-ylsulfonylpropanoylamino)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

892.3499 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.35718 268.7
[M+Na]+ 915.33912 276.0
[M-H]- 891.34262 274.6
[M+NH4]+ 910.38372 274.2
[M+K]+ 931.31306 260.8
[M+H-H2O]+ 875.34716 245.8
[M+HCOO]- 937.34810 274.8
[M+CH3COO]- 951.36375 308.1
[M+Na-2H]- 913.32457 297.0
[M]+ 892.34935 320.2
[M]- 892.35045 320.2
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.