CID 15955826

1-[(1s)-1-[[(2r,5s)-5-[[(2s)-2-[[(2s)-2-(cyclohexylmethyl)-3-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
C49H86N4O8
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](CC2CCCCC2)C(C)C)CC(=O)C(C)(C)C
InChI
InChI=1S/C49H86N4O8/c1-17-36(46(6,7)8)52(15)44(59)40(49(45(60)61)25-21-22-26-49)51-41(56)33(29-37(55)47(9,10)11)28-35(54)39(48(12,13)14)50-42(57)38(31(4)5)53(16)43(58)34(30(2)3)27-32-23-19-18-20-24-32/h30-34,36,38-40H,17-29H2,1-16H3,(H,50,57)(H,51,56)(H,60,61)/t33-,34-,36+,38-,39+,40+/m0/s1
InChIKey
FSXBCKIPTYVRTG-HZOGATGOSA-N
Compound name
1-[(1S)-1-[[(2R,5S)-5-[[(2S)-2-[[(2S)-2-(cyclohexylmethyl)-3-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

858.6446 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.65188 260.2
[M+Na]+ 881.63382 279.5
[M-H]- 857.63732 284.6
[M+NH4]+ 876.67842 291.8
[M+K]+ 897.60776 286.2
[M+H-H2O]+ 841.64186 264.3
[M+HCOO]- 903.64280 237.5
[M+CH3COO]- 917.65845 320.7
[M+Na-2H]- 879.61927 301.9
[M]+ 858.64405 264.3
[M]- 858.64515 264.3
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.