CID 6483549

(2s)-2-[[2-[[2-[[(1s)-1-carboxy-3-methyl-butyl]carbamoyl]-4-methoxy-phenyl]disulfanyl]-5-methoxy-benzoyl]amino]-4-methyl-pentanoic acid

Structural Information

Molecular Formula
C28H36N2O8S2
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)C1=C(C=CC(=C1)OC)SSC2=C(C=C(C=C2)OC)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C28H36N2O8S2/c1-15(2)11-21(27(33)34)29-25(31)19-13-17(37-5)7-9-23(19)39-40-24-10-8-18(38-6)14-20(24)26(32)30-22(28(35)36)12-16(3)4/h7-10,13-16,21-22H,11-12H2,1-6H3,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t21-,22-/m0/s1
InChIKey
DUXOGSNHQWUSQD-VXKWHMMOSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-4-methoxyphenyl]disulfanyl]-5-methoxybenzoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.1913 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.19858 234.9
[M+Na]+ 615.18052 231.2
[M-H]- 591.18402 235.4
[M+NH4]+ 610.22512 234.8
[M+K]+ 631.15446 229.1
[M+H-H2O]+ 575.18856 225.6
[M+HCOO]- 637.18950 236.4
[M+CH3COO]- 651.20515 260.2
[M+Na-2H]- 613.16597 226.2
[M]+ 592.19075 241.4
[M]- 592.19185 241.4
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.