CID 15955825

1-[(1s)-1-[[(2r,5s)-5-[[(2s)-2-[[(2r)-3-cyclohexyl-2-methyl-propanoyl]-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
C47H82N4O8
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)CC2CCCCC2)CC(=O)C(C)(C)C
InChI
InChI=1S/C47H82N4O8/c1-16-34(44(5,6)7)50(14)42(57)38(47(43(58)59)24-20-21-25-47)49-39(54)32(28-35(53)45(8,9)10)27-33(52)37(46(11,12)13)48-40(55)36(29(2)3)51(15)41(56)30(4)26-31-22-18-17-19-23-31/h29-32,34,36-38H,16-28H2,1-15H3,(H,48,55)(H,49,54)(H,58,59)/t30-,32+,34-,36+,37-,38-/m1/s1
InChIKey
LCJWLPJPXWCCFB-ZXCJSORASA-N
Compound name
1-[(1S)-1-[[(2R,5S)-5-[[(2S)-2-[[(2R)-3-cyclohexyl-2-methylpropanoyl]-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

830.6133 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.62058 257.1
[M+Na]+ 853.60252 276.3
[M-H]- 829.60602 281.1
[M+NH4]+ 848.64712 287.4
[M+K]+ 869.57646 281.7
[M+H-H2O]+ 813.61056 260.7
[M+HCOO]- 875.61150 237.1
[M+CH3COO]- 889.62715 315.8
[M+Na-2H]- 851.58797 252.5
[M]+ 830.61275 260.4
[M]- 830.61385 260.4
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.