CID 15954584

Boc-hachpa-glu(ome)-nhch2ch2ch2ph

Structural Information

Molecular Formula
C31H49N3O8
SMILES
CC(C)(C)OC(=O)N[C@H]([C@H](CC(=O)N[C@@H](CCC(=O)OC)C(=O)NCCCC1=CC=CC=C1)O)[C@H](C2CCCCC2)O
InChI
InChI=1S/C31H49N3O8/c1-31(2,3)42-30(40)34-27(28(38)22-15-9-6-10-16-22)24(35)20-25(36)33-23(17-18-26(37)41-4)29(39)32-19-11-14-21-12-7-5-8-13-21/h5,7-8,12-13,22-24,27-28,35,38H,6,9-11,14-20H2,1-4H3,(H,32,39)(H,33,36)(H,34,40)/t23-,24-,27+,28-/m0/s1
InChIKey
VKIQFECAFKUQSS-ACWWYGLDSA-N
Compound name
methyl (4S)-4-[[(3S,4R,5S)-5-cyclohexyl-3,5-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxo-5-(3-phenylpropylamino)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

591.352 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.35928 240.0
[M+Na]+ 614.34122 231.1
[M-H]- 590.34472 239.5
[M+NH4]+ 609.38582 234.7
[M+K]+ 630.31516 232.9
[M+H-H2O]+ 574.34926 230.6
[M+HCOO]- 636.35020 224.4
[M+CH3COO]- 650.36585 261.7
[M+Na-2H]- 612.32667 231.5
[M]+ 591.35145 237.8
[M]- 591.35255 237.8
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.