CID 452447

2,4(acvalnh)-1,5-diph-3-pentanol

Structural Information

Molecular Formula
C31H44N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C31H44N4O5/c1-19(2)27(32-21(5)36)30(39)34-25(17-23-13-9-7-10-14-23)29(38)26(18-24-15-11-8-12-16-24)35-31(40)28(20(3)4)33-22(6)37/h7-16,19-20,25-29,38H,17-18H2,1-6H3,(H,32,36)(H,33,37)(H,34,39)(H,35,40)/t25-,26-,27-,28-/m0/s1
InChIKey
OQQFEOFAYDAFJS-LJWNLINESA-N
Compound name
(2S)-2-acetamido-N-[(2S,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-hydroxy-1,5-diphenylpentan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

552.3312 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.33848 239.8
[M+Na]+ 575.32042 232.8
[M-H]- 551.32392 242.0
[M+NH4]+ 570.36502 240.6
[M+K]+ 591.29436 234.0
[M+H-H2O]+ 535.32846 229.8
[M+HCOO]- 597.32940 252.0
[M+CH3COO]- 611.34505 264.8
[M+Na-2H]- 573.30587 228.7
[M]+ 552.33065 237.5
[M]- 552.33175 237.5
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.