CID 6478582

(4r)-4-[[(2s)-2-acetamido-4-hydroxy-4-oxo-butanoyl]amino]-5-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-cyclohexyl-2-[[(e,1s)-1-ethyl-2-hydroxy-pent-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H64N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(/C=C/C)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C38H64N6O11/c1-8-14-29(46)25(10-3)40-38(55)33(24-15-12-11-13-16-24)44-37(54)32(22(6)9-2)43-36(53)27(19-21(4)5)42-34(51)26(17-18-30(47)48)41-35(52)28(20-31(49)50)39-23(7)45/h8,14,21-22,24-29,32-33,46H,9-13,15-20H2,1-7H3,(H,39,45)(H,40,55)(H,41,52)(H,42,51)(H,43,53)(H,44,54)(H,47,48)(H,49,50)/b14-8+/t22-,25-,26+,27-,28-,29?,32-,33-/m0/s1
InChIKey
ZPTRPSOJQLETHE-DKNFGJQMSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-4-hydroxyhept-5-en-3-yl]amino]-2-oxoethyl]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

780.4633 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.47058 268.9
[M+Na]+ 803.45252 264.0
[M-H]- 779.45602 274.0
[M+NH4]+ 798.49712 270.4
[M+K]+ 819.42646 259.4
[M+H-H2O]+ 763.46056 246.7
[M+HCOO]- 825.46150 271.0
[M+CH3COO]- 839.47715 306.9
[M+Na-2H]- 801.43797 308.0
[M]+ 780.46275 304.0
[M]- 780.46385 304.0
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.