CID 497554

4-[[(1s)-2-[[(1s)-4-amino-1-[[(1s)-1-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-oxo-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C26H43N5O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](C1CCCCC1)NC(=O)CCC(=O)O
InChI
InChI=1S/C26H43N5O9S/c1-14(2)12-17(24(37)30-18(13-41)26(39)40)29-23(36)16(8-9-19(27)32)28-25(38)22(15-6-4-3-5-7-15)31-20(33)10-11-21(34)35/h14-18,22,41H,3-13H2,1-2H3,(H2,27,32)(H,28,38)(H,29,36)(H,30,37)(H,31,33)(H,34,35)(H,39,40)/t16-,17-,18-,22-/m0/s1
InChIKey
MRKKTHRBXBAJJL-ORGXJRBJSA-N
Compound name
4-[[(1S)-2-[[(2S)-5-amino-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

601.27814 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.28542 229.5
[M+Na]+ 624.26736 243.0
[M-H]- 600.27086 243.6
[M+NH4]+ 619.31196 240.1
[M+K]+ 640.24130 237.3
[M+H-H2O]+ 584.27540 230.6
[M+HCOO]- 646.27634 210.4
[M+CH3COO]- 660.29199 270.0
[M+Na-2H]- 622.25281 268.7
[M]+ 601.27759 218.0
[M]- 601.27869 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.