CID 473880

H-val-val-lva-ile-amp

Structural Information

Molecular Formula
C34H60N6O5
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](C(C)C)N)O)C(C)C
InChI
InChI=1S/C34H60N6O5/c1-11-23(10)30(33(44)37-18-24-14-12-13-15-36-24)40-31(42)25(20(4)5)17-27(41)26(16-19(2)3)38-34(45)29(22(8)9)39-32(43)28(35)21(6)7/h12-15,19-23,25-30,41H,11,16-18,35H2,1-10H3,(H,37,44)(H,38,45)(H,39,43)(H,40,42)/t23-,25-,26-,27-,28-,29-,30-/m0/s1
InChIKey
UKEOQTJMXZRZQS-RQKKIUEJSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]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

632.4625 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.46978 231.0
[M+Na]+ 655.45172 250.2
[M-H]- 631.45522 246.8
[M+NH4]+ 650.49632 246.7
[M+K]+ 671.42566 247.6
[M+H-H2O]+ 615.45976 234.9
[M+HCOO]- 677.46070 203.5
[M+CH3COO]- 691.47635 286.7
[M+Na-2H]- 653.43717 226.3
[M]+ 632.46195 220.6
[M]- 632.46305 220.6
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.