CID 11262952

Dtxsid801111997

Structural Information

Molecular Formula
C30H48F6N4O12S2
SMILES
COC(CCC[C@@H](C(=O)OC)NC(=O)[C@H](CCSSCC[C@@H](C(=O)N[C@@H](CCCC(OC)OC)C(=O)OC)NC(=O)C(F)(F)F)NC(=O)C(F)(F)F)OC
InChI
InChI=1S/C30H48F6N4O12S2/c1-47-21(48-2)11-7-9-19(25(43)51-5)37-23(41)17(39-27(45)29(31,32)33)13-15-53-54-16-14-18(40-28(46)30(34,35)36)24(42)38-20(26(44)52-6)10-8-12-22(49-3)50-4/h17-22H,7-16H2,1-6H3,(H,37,41)(H,38,42)(H,39,45)(H,40,46)/t17-,18-,19-,20-/m0/s1
InChIKey
ADMOWLPXLZXMOA-MUGJNUQGSA-N
Compound name
methyl (2S)-6,6-dimethoxy-2-[[(2S)-4-[[(3S)-4-oxo-3-[(2,2,2-trifluoroacetyl)amino]-4-[[(2S)-1,6,6-trimethoxy-1-oxohexan-2-yl]amino]butyl]disulfanyl]-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]amino]hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.2614 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.26868 278.9
[M+Na]+ 857.25062 286.1
[M-H]- 833.25412 292.0
[M+NH4]+ 852.29522 299.1
[M+K]+ 873.22456 291.5
[M+H-H2O]+ 817.25866 278.0
[M+HCOO]- 879.25960 256.7
[M+CH3COO]- 893.27525 298.4
[M+Na-2H]- 855.23607 266.7
[M]+ 834.26085 275.5
[M]- 834.26195 275.5
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.