CID 15954564

Boc-achpa-glu-och2ch2ch2-ph

Structural Information

Molecular Formula
C30H46N2O8
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1CCCCC1)[C@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)OCCCC2=CC=CC=C2)O
InChI
InChI=1S/C30H46N2O8/c1-30(2,3)40-29(38)32-24(19-22-13-8-5-9-14-22)25(33)20-26(34)31-23(16-17-27(35)36)28(37)39-18-10-15-21-11-6-4-7-12-21/h4,6-7,11-12,22-25,33H,5,8-10,13-20H2,1-3H3,(H,31,34)(H,32,38)(H,35,36)/t23-,24-,25-/m0/s1
InChIKey
ZAJJHFXMMHALLS-SDHOMARFSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-phenylpropoxy)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.32544 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.33272 234.3
[M+Na]+ 585.31466 226.9
[M-H]- 561.31816 234.0
[M+NH4]+ 580.35926 226.6
[M+K]+ 601.28860 227.5
[M+H-H2O]+ 545.32270 225.1
[M+HCOO]- 607.32364 221.5
[M+CH3COO]- 621.33929 253.1
[M+Na-2H]- 583.30011 226.4
[M]+ 562.32489 233.1
[M]- 562.32599 233.1
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.