CID 473902

Boc-ala-cva-ile-amp

Structural Information

Molecular Formula
C35H59N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)O)C(C)C
InChI
InChI=1S/C35H59N5O6/c1-9-23(4)30(33(44)37-21-26-17-13-14-18-36-26)40-32(43)27(22(2)3)20-29(41)28(19-25-15-11-10-12-16-25)39-31(42)24(5)38-34(45)46-35(6,7)8/h13-14,17-18,22-25,27-30,41H,9-12,15-16,19-21H2,1-8H3,(H,37,44)(H,38,45)(H,39,42)(H,40,43)/t23-,24-,27-,28-,29-,30-/m0/s1
InChIKey
AURHVUGUCCPKJD-SSDNOSSOSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]heptan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.44653 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.45381 255.0
[M+Na]+ 668.43575 254.9
[M-H]- 644.43925 250.6
[M+NH4]+ 663.48035 251.2
[M+K]+ 684.40969 247.0
[M+H-H2O]+ 628.44379 245.6
[M+HCOO]- 690.44473 227.5
[M+CH3COO]- 704.46038 280.7
[M+Na-2H]- 666.42120 243.1
[M]+ 645.44598 230.1
[M]- 645.44708 230.1
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.