CID 15954581

Boc-achpa-glu-nhch2ch2o-ph

Structural Information

Molecular Formula
C29H45N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCOC2=CC=CC=C2)O
InChI
InChI=1S/C29H45N3O8/c1-29(2,3)40-28(38)32-23(18-20-10-6-4-7-11-20)24(33)19-25(34)31-22(14-15-26(35)36)27(37)30-16-17-39-21-12-8-5-9-13-21/h5,8-9,12-13,20,22-24,33H,4,6-7,10-11,14-19H2,1-3H3,(H,30,37)(H,31,34)(H,32,38)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
XMYJPEGINWDMSE-HJOGWXRNSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(2-phenoxyethylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.3207 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.32798 231.8
[M+Na]+ 586.30992 223.8
[M-H]- 562.31342 231.6
[M+NH4]+ 581.35452 227.2
[M+K]+ 602.28386 225.2
[M+H-H2O]+ 546.31796 222.3
[M+HCOO]- 608.31890 221.4
[M+CH3COO]- 622.33455 255.9
[M+Na-2H]- 584.29537 225.2
[M]+ 563.32015 229.5
[M]- 563.32125 229.5
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.