CID 65023

Cgp 53820

Structural Information

Molecular Formula
C31H51N5O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2CCCCC2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
InChIKey
JNBVLGDICHLLTN-DZUOILHNSA-N
Compound name
(2S)-2-acetamido-N-[(2S,3S)-4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]-(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

41
Patents

573.38904 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.39632 242.9
[M+Na]+ 596.37826 232.9
[M-H]- 572.38176 245.0
[M+NH4]+ 591.42286 245.9
[M+K]+ 612.35220 235.8
[M+H-H2O]+ 556.38630 232.9
[M+HCOO]- 618.38724 253.4
[M+CH3COO]- 632.40289 273.4
[M+Na-2H]- 594.36371 230.7
[M]+ 573.38849 237.7
[M]- 573.38959 237.7
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

patents stripe