CID 9875002

Ci-992

Structural Information

Molecular Formula
C33H52N6O7S2
SMILES
CC(C)C[C@@H]([C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CSC(=N2)N)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)N4CCOCC4)O)O
InChI
InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
InChIKey
QGJKHQRFJGLJLV-VFFRCKCKSA-N
Compound name
(2S)-N-[(2S)-3-(2-amino-1,3-thiazol-4-yl)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

708.33386 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.34114 242.5
[M+Na]+ 731.32308 230.6
[M-H]- 707.32658 244.3
[M+NH4]+ 726.36768 233.9
[M+K]+ 747.29702 231.0
[M+H-H2O]+ 691.33112 234.4
[M+HCOO]- 753.33206 236.2
[M+CH3COO]- 767.34771 279.3
[M+Na-2H]- 729.30853 280.0
[M]+ 708.33331 294.5
[M]- 708.33441 294.5
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.