CID 473908

Gly-cpd-ile-amp

Structural Information

Molecular Formula
C32H49N5O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)CN)O)O
InChI
InChI=1S/C32H49N5O4/c1-3-22(2)29(32(41)35-21-25-16-10-11-17-34-25)37-27(19-24-14-8-5-9-15-24)31(40)30(39)26(36-28(38)20-33)18-23-12-6-4-7-13-23/h5,8-11,14-17,22-23,26-27,29-31,37,39-40H,3-4,6-7,12-13,18-21,33H2,1-2H3,(H,35,41)(H,36,38)/t22-,26-,27+,29-,30+,31+/m0/s1
InChIKey
MJNLETOPGVBIIR-POHZWYDJSA-N
Compound name
(2S,3S)-2-[[(2R,3R,4R,5S)-5-[(2-aminoacetyl)amino]-6-cyclohexyl-3,4-dihydroxy-1-phenylhexan-2-yl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.3785 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.38578 234.7
[M+Na]+ 590.36772 224.9
[M-H]- 566.37122 235.7
[M+NH4]+ 585.41232 232.1
[M+K]+ 606.34166 223.5
[M+H-H2O]+ 550.37576 223.3
[M+HCOO]- 612.37670 242.7
[M+CH3COO]- 626.39235 263.1
[M+Na-2H]- 588.35317 226.5
[M]+ 567.37795 225.9
[M]- 567.37905 225.9
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.