CID 6918071

Es-6864

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

3
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]+ 791.416026 257.8
[M+Na]+ 813.397968 243.9
[M-H]- 789.401474 263.6
[M+NH4]+ 808.442573 243.9
[M+K]+ 829.371908 245.2
[M+H-H2O]+ 773.406010 246.5
[M+HCOO]- 835.406951 252.0
[M+CH3COO]- 849.422601 293.5
[M+Na-2H]- 811.383416 290.2
[M]+ 790.40820142 251.1
[M]- 790.40929858 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.