CID 5273296

16-hydroxyhexadecanoyl-(.alpha-methyl)alanyl-(trans-4-hydroxy)prolyl-leucyl-valyl-glutaminyl-leucine methyl ester(juniperoyl-aid-(trans-4-hydroxy)pro-leu-val-gln-leu-ome

Structural Information

Molecular Formula
C48H87N7O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)OC)NC(=O)[C@@H]1C[C@@H](CN1C(=O)C(C)(C)NC(=O)CCCCCCCCCCCCCCCO)O
InChI
InChI=1S/C48H87N7O11/c1-31(2)27-36(43(61)53-41(33(5)6)45(63)50-35(24-25-39(49)58)42(60)52-37(28-32(3)4)46(64)66-9)51-44(62)38-29-34(57)30-55(38)47(65)48(7,8)54-40(59)23-21-19-17-15-13-11-10-12-14-16-18-20-22-26-56/h31-38,41,56-57H,10-30H2,1-9H3,(H2,49,58)(H,50,63)(H,51,62)(H,52,60)(H,53,61)(H,54,59)/t34-,35-,36-,37-,38-,41-/m0/s1
InChIKey
REDAGADJGQLQKT-ZXTHHVIFSA-N
Compound name
methyl (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,4S)-4-hydroxy-1-[2-(16-hydroxyhexadecanoylamino)-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.64636 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.65364 295.4
[M+Na]+ 960.63558 292.3
[M-H]- 936.63908 299.8
[M+NH4]+ 955.68018 296.8
[M+K]+ 976.60952 287.2
[M+H-H2O]+ 920.64362 273.1
[M+HCOO]- 982.64456 296.8
[M+CH3COO]- 996.66021 333.9
[M+Na-2H]- 958.62103 329.6
[M]+ 937.64581 326.9
[M]- 937.64691 326.9
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.