CID 15954571

Boc-achpa-glu-nhch2ch2ch2-(2-furyl)

Structural Information

Molecular Formula
C28H45N3O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CO2)O
InChI
InChI=1S/C28H45N3O8/c1-28(2,3)39-27(37)31-22(17-19-9-5-4-6-10-19)23(32)18-24(33)30-21(13-14-25(34)35)26(36)29-15-7-11-20-12-8-16-38-20/h8,12,16,19,21-23,32H,4-7,9-11,13-15,17-18H2,1-3H3,(H,29,36)(H,30,33)(H,31,37)(H,34,35)/t21-,22-,23-/m0/s1
InChIKey
FUCSRESVMURWPH-VABKMULXSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-[3-(furan-2-yl)propylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.3207 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.32798 233.8
[M+Na]+ 574.30992 226.1
[M-H]- 550.31342 234.8
[M+NH4]+ 569.35452 234.8
[M+K]+ 590.28386 228.1
[M+H-H2O]+ 534.31796 225.2
[M+HCOO]- 596.31890 242.9
[M+CH3COO]- 610.33455 253.1
[M+Na-2H]- 572.29537 226.3
[M]+ 551.32015 232.4
[M]- 551.32125 232.4
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.