CID 6478588

(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-8-methyl-2-oxo-non-3-enyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C43H72N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)/C=C/CCCC(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/C43H72N6O11/c1-9-27(7)37(42(59)49-38(29-18-14-12-15-19-29)43(60)45-30(10-2)34(51)20-16-11-13-17-25(3)4)48-41(58)32(23-26(5)6)47-39(56)31(21-22-35(52)53)46-40(57)33(24-36(54)55)44-28(8)50/h16,20,25-27,29-33,37-38H,9-15,17-19,21-24H2,1-8H3,(H,44,50)(H,45,60)(H,46,57)(H,47,56)(H,48,58)(H,49,59)(H,52,53)(H,54,55)/b20-16+/t27-,30-,31+,32-,33-,37-,38-/m0/s1
InChIKey
SUMMQNWZCYXJIS-SWTJDOETSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-cyclohexyl-2-[[(E,3S)-10-methyl-4-oxoundec-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

848.5259 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.53318 282.5
[M+Na]+ 871.51512 277.6
[M-H]- 847.51862 288.7
[M+NH4]+ 866.55972 284.2
[M+K]+ 887.48906 271.5
[M+H-H2O]+ 831.52316 259.9
[M+HCOO]- 893.52410 284.5
[M+CH3COO]- 907.53975 320.0
[M+Na-2H]- 869.50057 322.4
[M]+ 848.52535 319.6
[M]- 848.52645 319.6
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.