CID 493908

(1r,2r)-2-[[(1r)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-1-(ethylsulfanylmethyl)-2-oxo-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C23H38N4O8S
SMILES
CCSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI
InChI=1S/C23H38N4O8S/c1-4-36-11-17(27-20(31)13-7-5-6-8-14(13)23(34)35)22(33)26-16(10-18(28)29)21(32)25-15(19(24)30)9-12(2)3/h12-17H,4-11H2,1-3H3,(H2,24,30)(H,25,32)(H,26,33)(H,27,31)(H,28,29)(H,34,35)/t13-,14-,15+,16+,17+/m1/s1
InChIKey
VIZLGEMHFSNNQD-NRKLIOEPSA-N
Compound name
(1R,2R)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-ethylsulfanyl-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.241 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.24828 222.3
[M+Na]+ 553.23022 234.4
[M-H]- 529.23372 232.4
[M+NH4]+ 548.27482 230.4
[M+K]+ 569.20416 228.1
[M+H-H2O]+ 513.23826 213.8
[M+HCOO]- 575.23920 210.1
[M+CH3COO]- 589.25485 254.9
[M+Na-2H]- 551.21567 209.8
[M]+ 530.24045 212.0
[M]- 530.24155 212.0
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.