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 263.2
[M+Na]+ 813.39797 264.0
[M+NH4]+ 808.44257 262.6
[M+K]+ 829.37191 286.1
[M-H]- 789.40147 269.8
[M+Na-2H]- 811.38342 301.3
[M]+ 790.40820 264.5
[M]- 790.40930 264.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.