CID 493909

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

Structural Information

Molecular Formula
C22H36N4O8S
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCS)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChI
InChI=1S/C22H36N4O8S/c1-11(2)9-15(18(23)29)25-21(32)16(10-17(27)28)26-20(31)14(7-8-35)24-19(30)12-5-3-4-6-13(12)22(33)34/h11-16,35H,3-10H2,1-2H3,(H2,23,29)(H,24,30)(H,25,32)(H,26,31)(H,27,28)(H,33,34)/t12-,13-,14+,15+,16+/m1/s1
InChIKey
KLPSKRMNABWBNK-OWYFMNJBSA-N
Compound name
(1R,2R)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-4-sulfanylbutan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.2254 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.23268 218.1
[M+Na]+ 539.21462 231.2
[M-H]- 515.21812 229.3
[M+NH4]+ 534.25922 227.0
[M+K]+ 555.18856 212.4
[M+H-H2O]+ 499.22266 209.9
[M+HCOO]- 561.22360 207.1
[M+CH3COO]- 575.23925 252.2
[M+Na-2H]- 537.20007 206.2
[M]+ 516.22485 208.6
[M]- 516.22595 208.7
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.