CID 5480911

Boc-phe-his-leu-[ch(oh)ch(oh)]-val-ile-amp

Structural Information

Molecular Formula
C45H66N8O9
SMILES
CCC(C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@H]([C@@H](C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C45H66N8O9/c1-10-28(6)36(43(60)48-24-30-18-14-15-19-47-30)53-42(59)35(27(4)5)38(55)39(56)37(54)32(20-26(2)3)50-41(58)34(22-31-23-46-25-49-31)51-40(57)33(21-29-16-12-11-13-17-29)52-44(61)62-45(7,8)9/h11-19,23,25-28,32-36,38-39,55-56H,10,20-22,24H2,1-9H3,(H,46,49)(H,48,60)(H,50,58)(H,51,57)(H,52,61)(H,53,59)/t28?,32-,33-,34-,35+,36-,38+,39+/m0/s1
InChIKey
LMXGYDRCQUFDPY-HPDXEVACSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,6S,7R,8R)-6,7-dihydroxy-2,9-dimethyl-8-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]-5-oxodecan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

862.4953 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.50258 278.6
[M+Na]+ 885.48452 279.3
[M-H]- 861.48802 283.0
[M+NH4]+ 880.52912 281.5
[M+K]+ 901.45846 270.3
[M+H-H2O]+ 845.49256 252.8
[M+HCOO]- 907.49350 281.7
[M+CH3COO]- 921.50915 314.2
[M+Na-2H]- 883.46997 305.8
[M]+ 862.49475 323.0
[M]- 862.49585 323.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.