CID 15954582

Boc-achpa-{(s)-nhch[ch2c(ch3)2cooh]}c(o)-nhch2ch2ch2-ph

Structural Information

Molecular Formula
C32H51N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CC(C)(C)C(=O)O)C(=O)NCCCC2=CC=CC=C2)O
InChI
InChI=1S/C32H51N3O7/c1-31(2,3)42-30(41)35-24(19-23-15-10-7-11-16-23)26(36)20-27(37)34-25(21-32(4,5)29(39)40)28(38)33-18-12-17-22-13-8-6-9-14-22/h6,8-9,13-14,23-26,36H,7,10-12,15-21H2,1-5H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t24-,25-,26-/m0/s1
InChIKey
JRVNLNFFYBNVFB-GSDHBNRESA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2,2-dimethyl-5-oxo-5-(3-phenylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.3727 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.37998 239.1
[M+Na]+ 612.36192 230.5
[M-H]- 588.36542 238.6
[M+NH4]+ 607.40652 228.4
[M+K]+ 628.33586 231.4
[M+H-H2O]+ 572.36996 230.4
[M+HCOO]- 634.37090 221.7
[M+CH3COO]- 648.38655 262.4
[M+Na-2H]- 610.34737 232.6
[M]+ 589.37215 236.0
[M]- 589.37325 236.0
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.