CID 10279654

Schembl2877920

Structural Information

Molecular Formula
C24H44N2O6S2
SMILES
CCCCCCCC(=O)NC(CSSCC(C(=O)OC)NC(=O)CCCCCCC)C(=O)OC
InChI
InChI=1S/C24H44N2O6S2/c1-5-7-9-11-13-15-21(27)25-19(23(29)31-3)17-33-34-18-20(24(30)32-4)26-22(28)16-14-12-10-8-6-2/h19-20H,5-18H2,1-4H3,(H,25,27)(H,26,28)
InChIKey
IABUADDNIJQRPX-UHFFFAOYSA-N
Compound name
methyl 3-[[3-methoxy-2-(octanoylamino)-3-oxopropyl]disulfanyl]-2-(octanoylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

520.2641 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.27138 249.2
[M+Na]+ 543.25332 256.1
[M-H]- 519.25682 243.5
[M+NH4]+ 538.29792 255.4
[M+K]+ 559.22726 254.0
[M+H-H2O]+ 503.26136 250.4
[M+HCOO]- 565.26230 244.6
[M+CH3COO]- 579.27795 247.9
[M+Na-2H]- 541.23877 236.0
[M]+ 520.26355 247.7
[M]- 520.26465 247.7
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

patents stripe