CID 473875

H-phe-his-lva-ile-amp

Structural Information

Molecular Formula
C39H58N8O5
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)N)O)C(C)C
InChI
InChI=1S/C39H58N8O5/c1-7-26(6)35(39(52)43-22-28-15-11-12-16-42-28)47-36(49)30(25(4)5)20-34(48)32(17-24(2)3)45-38(51)33(19-29-21-41-23-44-29)46-37(50)31(40)18-27-13-9-8-10-14-27/h8-16,21,23-26,30-35,48H,7,17-20,22,40H2,1-6H3,(H,41,44)(H,43,52)(H,45,51)(H,46,50)(H,47,49)/t26-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
AQIZNXZKVYTILC-OLPQHFNPSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.46028 264.1
[M+Na]+ 741.44222 267.0
[M-H]- 717.44572 265.9
[M+NH4]+ 736.48682 267.3
[M+K]+ 757.41616 259.6
[M+H-H2O]+ 701.45026 239.8
[M+HCOO]- 763.45120 267.9
[M+CH3COO]- 777.46685 293.7
[M+Na-2H]- 739.42767 289.1
[M]+ 718.45245 309.1
[M]- 718.45355 309.1
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.