CID 15954561

Boc-achpa-glu-nh(ch2)7ch3

Structural Information

Molecular Formula
C29H53N3O7
SMILES
CCCCCCCCNC(=O)[C@H](CCC(=O)O)NC(=O)C[C@@H]([C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C29H53N3O7/c1-5-6-7-8-9-13-18-30-27(37)22(16-17-26(35)36)31-25(34)20-24(33)23(19-21-14-11-10-12-15-21)32-28(38)39-29(2,3)4/h21-24,33H,5-20H2,1-4H3,(H,30,37)(H,31,34)(H,32,38)(H,35,36)/t22-,23-,24-/m0/s1
InChIKey
HXKJULAADZLYPK-HJOGWXRNSA-N
Compound name
(4S)-4-[[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-(octylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.38837 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.39565 232.5
[M+Na]+ 578.37759 243.6
[M-H]- 554.38109 239.4
[M+NH4]+ 573.42219 239.3
[M+K]+ 594.35153 239.1
[M+H-H2O]+ 538.38563 231.6
[M+HCOO]- 600.38657 228.6
[M+CH3COO]- 614.40222 257.2
[M+Na-2H]- 576.36304 221.7
[M]+ 555.38782 225.4
[M]- 555.38892 225.4
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.