CID 473878

H-phe-lva-ile-amp

Structural Information

Molecular Formula
C38H60N6O5
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](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)O)C(C)C
InChI
InChI=1S/C38H60N6O5/c1-9-26(8)34(37(48)41-22-28-17-13-14-18-40-28)44-35(46)29(24(4)5)21-32(45)31(19-23(2)3)42-38(49)33(25(6)7)43-36(47)30(39)20-27-15-11-10-12-16-27/h10-18,23-26,29-34,45H,9,19-22,39H2,1-8H3,(H,41,48)(H,42,49)(H,43,47)(H,44,46)/t26-,29-,30-,31-,32-,33-,34-/m0/s1
InChIKey
HWXISQSLKQZZOQ-CIYBFAGOSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]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

680.4625 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.46978 235.6
[M+Na]+ 703.45172 256.4
[M-H]- 679.45522 250.1
[M+NH4]+ 698.49632 250.2
[M+K]+ 719.42566 262.5
[M+H-H2O]+ 663.45976 260.0
[M+HCOO]- 725.46070 214.5
[M+CH3COO]- 739.47635 293.1
[M+Na-2H]- 701.43717 297.8
[M]+ 680.46195 225.1
[M]- 680.46305 225.1
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.