CID 6918071

Hy-125625

Structural Information

Molecular Formula
C42H58N6O7S
SMILES
C1CCC(CC1)C[C@@H]([C@H](CC(=O)NCCN2CCOCC2)O)NC(=O)[C@H](CC3=CSC=N3)NC(=O)[C@H](CC4=CC=CC5=CC=CC=C54)CC(=O)N6CCOCC6
InChI
InChI=1S/C42H58N6O7S/c49-38(27-39(50)43-13-14-47-15-19-54-20-16-47)36(23-30-7-2-1-3-8-30)45-42(53)37(26-34-28-56-29-44-34)46-41(52)33(25-40(51)48-17-21-55-22-18-48)24-32-11-6-10-31-9-4-5-12-35(31)32/h4-6,9-12,28-30,33,36-38,49H,1-3,7-8,13-27H2,(H,43,50)(H,45,53)(H,46,52)/t33-,36+,37+,38+/m1/s1
InChIKey
UACWUNAXAAUHDZ-MVPOBJIPSA-N
Compound name
(3S,4S)-5-cyclohexyl-3-hydroxy-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2R)-4-morpholin-4-yl-2-(naphthalen-1-ylmethyl)-4-oxobutanoyl]amino]-3-(1,3-thiazol-4-yl)propanoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.40875 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.41603 257.8
[M+Na]+ 813.39797 243.9
[M-H]- 789.40147 263.6
[M+NH4]+ 808.44257 243.9
[M+K]+ 829.37191 245.2
[M+H-H2O]+ 773.40601 246.5
[M+HCOO]- 835.40695 252.0
[M+CH3COO]- 849.42260 293.5
[M+Na-2H]- 811.38342 290.2
[M]+ 790.40820 251.1
[M]- 790.40930 251.1
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.