CID 15954574

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

Structural Information

Molecular Formula
C28H45N3O7S
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)NCCCC2=CC=CS2)O
InChI
InChI=1S/C28H45N3O7S/c1-28(2,3)38-27(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)29-15-7-11-20-12-8-16-39-20/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
HIRZJJRVZQNMPF-VABKMULXSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-thiophen-2-ylpropylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.29785 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.30513 235.7
[M+Na]+ 590.28707 227.5
[M-H]- 566.29057 235.3
[M+NH4]+ 585.33167 237.8
[M+K]+ 606.26101 227.0
[M+H-H2O]+ 550.29511 227.5
[M+HCOO]- 612.29605 240.3
[M+CH3COO]- 626.31170 253.4
[M+Na-2H]- 588.27252 227.3
[M]+ 567.29730 234.7
[M]- 567.29840 234.7
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.