CID 506563

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

Structural Information

Molecular Formula
C35H58N6O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N[C@@H](CC)C(=O)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/C35H58N6O12/c1-7-19(5)28(33(50)41-29(21-12-10-9-11-13-21)34(51)37-22(8-2)35(52)53)40-32(49)24(16-18(3)4)39-30(47)23(14-15-26(43)44)38-31(48)25(17-27(45)46)36-20(6)42/h18-19,21-25,28-29H,7-17H2,1-6H3,(H,36,42)(H,37,51)(H,38,48)(H,39,47)(H,40,49)(H,41,50)(H,43,44)(H,45,46)(H,52,53)/t19-,22-,23+,24-,25-,28-,29-/m0/s1
InChIKey
MKIJUXYNRWWQOD-XWIITXDLSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3S)-1-[[(1S)-2-[[(1S)-1-carboxypropyl]amino]-1-cyclohexyl-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

754.41125 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.41853 262.2
[M+Na]+ 777.40047 256.8
[M-H]- 753.40397 267.3
[M+NH4]+ 772.44507 263.6
[M+K]+ 793.37441 252.8
[M+H-H2O]+ 737.40851 240.3
[M+HCOO]- 799.40945 264.3
[M+CH3COO]- 813.42510 302.3
[M+Na-2H]- 775.38592 300.9
[M]+ 754.41070 295.9
[M]- 754.41180 295.9
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.