CID 476381

[s(r*,r*)]-2-(2-{2-[1-(1-methoxycarbonyl-3-methyl-butylcarbamoyl]-phenyldisulfanyl]-benzoylamino)-4-methyl-pentanoic acid methyl ester

Structural Information

Molecular Formula
C28H36N2O6S2
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C28H36N2O6S2/c1-17(2)15-21(27(33)35-5)29-25(31)19-11-7-9-13-23(19)37-38-24-14-10-8-12-20(24)26(32)30-22(16-18(3)4)28(34)36-6/h7-14,17-18,21-22H,15-16H2,1-6H3,(H,29,31)(H,30,32)/t21-,22-/m0/s1
InChIKey
HSDGNGFAILEGAS-VXKWHMMOSA-N
Compound name
methyl (2S)-2-[[2-[[2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
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 233.5
[M+Na]+ 583.19072 230.5
[M-H]- 559.19422 236.5
[M+NH4]+ 578.23532 236.2
[M+K]+ 599.16466 227.7
[M+H-H2O]+ 543.19876 223.7
[M+HCOO]- 605.19970 237.6
[M+CH3COO]- 619.21535 255.9
[M+Na-2H]- 581.17617 225.3
[M]+ 560.20095 240.0
[M]- 560.20205 240.0
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.