CID 6475426

[s-(r*r*)]-benzamide, 2,2'-dithiobis[(e)-4-n-5-methyl-hex-2-en-1-ol

Structural Information

Molecular Formula
C28H36N2O4S2
SMILES
CC([C@H](NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)N[C@@H](C(C)C)/C=C/CO)/C=C/CO)C
InChI
InChI=1S/C28H36N2O4S2/c1-19(2)23(13-9-17-31)29-27(33)21-11-5-7-15-25(21)35-36-26-16-8-6-12-22(26)28(34)30-24(20(3)4)14-10-18-32/h5-16,19-20,23-24,31-32H,17-18H2,1-4H3,(H,29,33)(H,30,34)/b13-9+,14-10+/t23-,24-/m1/s1
InChIKey
NKZZQANYBRDRFP-KDSPBUPQSA-N
Compound name
N-[(E,3S)-6-hydroxy-2-methylhex-4-en-3-yl]-2-[[2-[[(E,3S)-6-hydroxy-2-methylhex-4-en-3-yl]carbamoyl]phenyl]disulfanyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

528.2117 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.21898 226.5
[M+Na]+ 551.20092 224.0
[M-H]- 527.20442 226.8
[M+NH4]+ 546.24552 229.6
[M+K]+ 567.17486 216.8
[M+H-H2O]+ 511.20896 217.2
[M+HCOO]- 573.20990 229.4
[M+CH3COO]- 587.22555 246.0
[M+Na-2H]- 549.18637 218.5
[M]+ 528.21115 227.8
[M]- 528.21225 227.8
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.