CID 3008524

(4r)-5-[[(1s)-1-[[(1s,2r)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[(3,3,4,4,4-pentafluoro-2-oxo-1-propyl-butyl)amino]ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-4-[[(2s)-4-hydroxy-2-[(4-hydroxy-4-oxo-butanoyl)oxyamino]-4-oxo-butanoyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H63F5N6O14
SMILES
CCCC(C(=O)C(C(F)(F)F)(F)F)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NOC(=O)CCC(=O)O
InChI
InChI=1S/C41H63F5N6O14/c1-6-11-24(34(60)40(42,43)41(44,45)46)47-36(62)27(19-23-12-9-8-10-13-23)50-39(65)33(22(5)7-2)51-37(63)26(18-21(3)4)49-35(61)25(14-15-29(53)54)48-38(64)28(20-31(57)58)52-66-32(59)17-16-30(55)56/h21-28,33,52H,6-20H2,1-5H3,(H,47,62)(H,48,64)(H,49,61)(H,50,65)(H,51,63)(H,53,54)(H,55,56)(H,57,58)/t22-,24?,25-,26+,27+,28+,33+/m1/s1
InChIKey
RIHAMBBXNJFOAV-OQWAKKKHSA-N
Compound name
(4R)-4-[[(2S)-3-carboxy-2-(3-carboxypropanoyloxyamino)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[(1,1,1,2,2-pentafluoro-3-oxoheptan-4-yl)amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

958.43225 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.43953 284.3
[M+Na]+ 981.42147 278.7
[M-H]- 957.42497 291.2
[M+NH4]+ 976.46607 285.5
[M+K]+ 997.39541 271.9
[M+H-H2O]+ 941.42951 261.2
[M+HCOO]- 1003.4305 285.8
[M+CH3COO]- 1017.4461 328.0
[M+Na-2H]- 979.40692 324.1
[M]+ 958.43170 314.3
[M]- 958.43280 314.3
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.