CID 6483551

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

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CC1=CC(=C(C=C1)SSC2=C(C=C(C=C2)C)C(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChI
InChI=1S/C28H36N2O6S2/c1-15(2)11-21(27(33)34)29-25(31)19-13-17(5)7-9-23(19)37-38-24-10-8-18(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
HSILDBSZIXFRSI-VXKWHMMOSA-N
Compound name
(2S)-2-[[2-[[2-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-4-methylphenyl]disulfanyl]-5-methylbenzoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2015 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.20878 229.7
[M+Na]+ 583.19072 226.9
[M-H]- 559.19422 230.4
[M+NH4]+ 578.23532 231.3
[M+K]+ 599.16466 223.1
[M+H-H2O]+ 543.19876 220.8
[M+HCOO]- 605.19970 230.7
[M+CH3COO]- 619.21535 256.0
[M+Na-2H]- 581.17617 219.9
[M]+ 560.20095 233.6
[M]- 560.20205 233.6
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.