CID 484567

Acile-cha(beta-cyclohexylalanine)-cys

Structural Information

Molecular Formula
C20H29N3O5S
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)C
InChI
InChI=1S/C20H29N3O5S/c1-4-12(2)17(21-13(3)24)19(26)22-15(10-14-8-6-5-7-9-14)18(25)23-16(11-29)20(27)28/h5-9,12,15-17,29H,4,10-11H2,1-3H3,(H,21,24)(H,22,26)(H,23,25)(H,27,28)/t12-,15-,16-,17-/m0/s1
InChIKey
FFUFAVBKNHICTJ-STECZYCISA-N
Compound name
(2R)-2-[[(2S)-2-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.1828 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.19008 203.6
[M+Na]+ 446.17202 201.2
[M-H]- 422.17552 203.5
[M+NH4]+ 441.21662 210.9
[M+K]+ 462.14596 200.2
[M+H-H2O]+ 406.18006 194.9
[M+HCOO]- 468.18100 214.1
[M+CH3COO]- 482.19665 233.1
[M+Na-2H]- 444.15747 196.3
[M]+ 423.18225 204.4
[M]- 423.18335 204.4
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.