CID 493907

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

Structural Information

Molecular Formula
C21H34N4O8S
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI
InChI=1S/C21H34N4O8S/c1-10(2)7-13(17(22)28)23-19(30)14(8-16(26)27)24-20(31)15(9-34)25-18(29)11-5-3-4-6-12(11)21(32)33/h10-15,34H,3-9H2,1-2H3,(H2,22,28)(H,23,30)(H,24,31)(H,25,29)(H,26,27)(H,32,33)/t11-,12-,13+,14+,15+/m1/s1
InChIKey
MBTXIVLCXLBPTF-MRLBHPIUSA-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]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.20975 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.21703 214.1
[M+Na]+ 525.19897 207.2
[M-H]- 501.20247 226.3
[M+NH4]+ 520.24357 223.6
[M+K]+ 541.17291 208.9
[M+H-H2O]+ 485.20701 206.1
[M+HCOO]- 547.20795 204.2
[M+CH3COO]- 561.22360 249.4
[M+Na-2H]- 523.18442 202.6
[M]+ 502.20920 205.3
[M]- 502.21030 205.3
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.