CID 493913

(1r,2r)-2-[[(1s)-2-[[(1s)-1-[[(1s)-1-carbamoyl-3-methyl-butyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-2-oxo-1-tetrahydrothiopyran-4-yl-ethyl]carbamoyl]cyclohexanecarboxylic acid

Structural Information

Molecular Formula
C25H40N4O8S
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C1CCSCC1)NC(=O)[C@@H]2CCCC[C@H]2C(=O)O
InChI
InChI=1S/C25H40N4O8S/c1-13(2)11-17(21(26)32)27-23(34)18(12-19(30)31)28-24(35)20(14-7-9-38-10-8-14)29-22(33)15-5-3-4-6-16(15)25(36)37/h13-18,20H,3-12H2,1-2H3,(H2,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)(H,36,37)/t15-,16-,17+,18+,20+/m1/s1
InChIKey
XNXJFQMDWPBAJJ-JGLNRKDHSA-N
Compound name
(1R,2R)-2-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxo-1-(thian-4-yl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

556.2567 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.26398 222.9
[M+Na]+ 579.24592 212.6
[M-H]- 555.24942 220.8
[M+NH4]+ 574.29052 222.2
[M+K]+ 595.21986 214.5
[M+H-H2O]+ 539.25396 215.0
[M+HCOO]- 601.25490 222.9
[M+CH3COO]- 615.27055 258.7
[M+Na-2H]- 577.23137 211.1
[M]+ 556.25615 214.1
[M]- 556.25725 214.1
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.