CID 15954567

Boc-achpa-glu-nhch2ch2ch2(4f-ph)

Structural Information

Molecular Formula
C30H46FN3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=C(C=C2)F)O
InChI
InChI=1S/C30H46FN3O7/c1-30(2,3)41-29(40)34-24(18-21-8-5-4-6-9-21)25(35)19-26(36)33-23(15-16-27(37)38)28(39)32-17-7-10-20-11-13-22(31)14-12-20/h11-14,21,23-25,35H,4-10,15-19H2,1-3H3,(H,32,39)(H,33,36)(H,34,40)(H,37,38)/t23-,24-,25-/m0/s1
InChIKey
RNRZAFHNBNQVAQ-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(4-fluorophenyl)propylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

579.332 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.33928 237.6
[M+Na]+ 602.32122 230.5
[M-H]- 578.32472 236.2
[M+NH4]+ 597.36582 229.8
[M+K]+ 618.29516 230.4
[M+H-H2O]+ 562.32926 227.5
[M+HCOO]- 624.33020 223.9
[M+CH3COO]- 638.34585 260.4
[M+Na-2H]- 600.30667 228.9
[M]+ 579.33145 233.6
[M]- 579.33255 233.6
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.