CID 473870

Chembl2062127

Structural Information

Molecular Formula
C42H60N8O6S
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NS(=O)(=O)C3=CC=CC4=C3C=CC=C4N(C)C)O)C(C)C
InChI
InChI=1S/C42H60N8O6S/c1-9-28(6)39(42(54)45-24-29-14-10-11-19-44-29)48-40(52)33(27(4)5)22-37(51)34(20-26(2)3)47-41(53)35(21-30-23-43-25-46-30)49-57(55,56)38-18-13-15-31-32(38)16-12-17-36(31)50(7)8/h10-19,23,25-28,33-35,37,39,49,51H,9,20-22,24H2,1-8H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)/t28-,33-,34-,35-,37-,39-/m0/s1
InChIKey
TZVFBLXCGCHIFW-ZPEYPUEESA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.43567 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.44295 270.1
[M+Na]+ 827.42489 276.8
[M-H]- 803.42839 273.9
[M+NH4]+ 822.46949 275.1
[M+K]+ 843.39883 265.8
[M+H-H2O]+ 787.43293 247.4
[M+HCOO]- 849.43387 275.6
[M+CH3COO]- 863.44952 307.8
[M+Na-2H]- 825.41034 295.0
[M]+ 804.43512 322.0
[M]- 804.43622 322.0
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.