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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.