CID 473895

Gly-his-cpd-ile-amp

Structural Information

Molecular Formula
C39H56N8O6
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)[C@H]([C@@H]([C@H](CC3CCCCC3)NC(=O)[C@H](CC4=CN=CN4)NC(=O)CN)O)O
InChI
InChI=1S/C39H56N8O6/c1-3-25(2)34(39(53)43-23-28-16-10-11-17-42-28)47-37(51)30(18-26-12-6-4-7-13-26)35(49)36(50)31(19-27-14-8-5-9-15-27)46-38(52)32(45-33(48)21-40)20-29-22-41-24-44-29/h4,6-7,10-13,16-17,22,24-25,27,30-32,34-36,49-50H,3,5,8-9,14-15,18-21,23,40H2,1-2H3,(H,41,44)(H,43,53)(H,45,48)(H,46,52)(H,47,51)/t25-,30+,31-,32-,34-,35+,36+/m0/s1
InChIKey
VOODHOZNWBBNFM-RTPQIIDTSA-N
Compound name
(2R,3R,4R,5S)-5-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-2-benzyl-6-cyclohexyl-3,4-dihydroxy-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.4323 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.43958 259.0
[M+Na]+ 755.42152 260.8
[M-H]- 731.42502 258.5
[M+NH4]+ 750.46612 261.1
[M+K]+ 771.39546 256.2
[M+H-H2O]+ 715.42956 233.7
[M+HCOO]- 777.43050 261.8
[M+CH3COO]- 791.44615 290.9
[M+Na-2H]- 753.40697 282.6
[M]+ 732.43175 297.4
[M]- 732.43285 297.4
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.