CID 15955827

1-[(1s)-1-[[(2r,5s)-5-[[(2s)-2-[[(2r,3s)-3-cyclohexyl-2-methyl-butanoyl]-methyl-amino]-3-methyl-butanoyl]amino]-2-(3,3-dimethyl-2-oxo-butyl)-6,6-dimethyl-4-oxo-heptanoyl]amino]-2-[[(1r)-1-ethyl-2,2-dimethyl-propyl]-methyl-amino]-2-oxo-ethyl]cyclopentanecarboxylic acid

Structural Information

Molecular Formula
C48H84N4O8
SMILES
CC[C@H](C(C)(C)C)N(C)C(=O)[C@H](C1(CCCC1)C(=O)O)NC(=O)[C@@H](CC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](C)[C@@H](C)C2CCCCC2)CC(=O)C(C)(C)C
InChI
InChI=1S/C48H84N4O8/c1-17-35(45(6,7)8)51(15)43(58)39(48(44(59)60)25-21-22-26-48)50-40(55)33(28-36(54)46(9,10)11)27-34(53)38(47(12,13)14)49-41(56)37(29(2)3)52(16)42(57)31(5)30(4)32-23-19-18-20-24-32/h29-33,35,37-39H,17-28H2,1-16H3,(H,49,56)(H,50,55)(H,59,60)/t30-,31-,33+,35-,37+,38-,39-/m1/s1
InChIKey
WZRDGFXICGEICP-YMELSLRRSA-N
Compound name
1-[(1S)-1-[[(2R,5S)-5-[[(2S)-2-[[(2R,3S)-3-cyclohexyl-2-methylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-2-(3,3-dimethyl-2-oxobutyl)-6,6-dimethyl-4-oxoheptanoyl]amino]-2-[[(3R)-2,2-dimethylpentan-3-yl]-methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

844.6289 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.63618 257.6
[M+Na]+ 867.61812 277.0
[M-H]- 843.62162 282.3
[M+NH4]+ 862.66272 289.1
[M+K]+ 883.59206 283.3
[M+H-H2O]+ 827.62616 261.7
[M+HCOO]- 889.62710 235.2
[M+CH3COO]- 903.64275 318.4
[M+Na-2H]- 865.60357 299.3
[M]+ 844.62835 261.5
[M]- 844.62945 261.5
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.