CID 6478587

(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-oxo-pent-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H62N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/C)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/C38H62N6O11/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/h8,14,21-22,24-28,32-33H,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-,32-,33-/m0/s1
InChIKey
OVRBODKDTJMIAG-JSJNSGLKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-oxo-2-[[(E,3S)-4-oxohept-5-en-3-yl]amino]ethyl]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

778.44763 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.45491 268.6
[M+Na]+ 801.43685 263.8
[M-H]- 777.44035 274.0
[M+NH4]+ 796.48145 270.2
[M+K]+ 817.41079 258.6
[M+H-H2O]+ 761.44489 246.6
[M+HCOO]- 823.44583 270.8
[M+CH3COO]- 837.46148 307.8
[M+Na-2H]- 799.42230 307.5
[M]+ 778.44708 304.4
[M]- 778.44818 304.4
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.