CID 473874

H-his-lva-ile-amp

Structural Information

Molecular Formula
C30H49N7O4
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)N)O)C(C)C
InChI
InChI=1S/C30H49N7O4/c1-7-20(6)27(30(41)34-16-21-10-8-9-11-33-21)37-28(39)23(19(4)5)14-26(38)25(12-18(2)3)36-29(40)24(31)13-22-15-32-17-35-22/h8-11,15,17-20,23-27,38H,7,12-14,16,31H2,1-6H3,(H,32,35)(H,34,41)(H,36,40)(H,37,39)/t20-,23-,24-,25-,26-,27-/m0/s1
InChIKey
OYTIKKPZTVFLHZ-BCAOEVRMSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-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

571.3846 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.39188 240.0
[M+Na]+ 594.37382 232.6
[M-H]- 570.37732 238.5
[M+NH4]+ 589.41842 237.6
[M+K]+ 610.34776 233.0
[M+H-H2O]+ 554.38186 229.4
[M+HCOO]- 616.38280 247.8
[M+CH3COO]- 630.39845 265.8
[M+Na-2H]- 592.35927 228.5
[M]+ 571.38405 236.7
[M]- 571.38515 236.7
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.