CID 499918

[2,3-bis[(2s)-2-amino-5-guanidino-pentanoyl]-6-methoxy-5-methylsulfonyloxy-tetrahydropyran-4-yl] methanesulfonate

Structural Information

Molecular Formula
C20H40N8O10S2
SMILES
COC1C(C(C(C(O1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)[C@H](CCCN=C(N)N)N)OS(=O)(=O)C)OS(=O)(=O)C
InChI
InChI=1S/C20H40N8O10S2/c1-35-18-17(38-40(3,33)34)16(37-39(2,31)32)12(13(29)10(21)6-4-8-27-19(23)24)15(36-18)14(30)11(22)7-5-9-28-20(25)26/h10-12,15-18H,4-9,21-22H2,1-3H3,(H4,23,24,27)(H4,25,26,28)/t10-,11-,12?,15?,16?,17?,18?/m0/s1
InChIKey
FKCDLIFYKQZOMP-BSYBRKOBSA-N
Compound name
[2,3-bis[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]-6-methoxy-5-methylsulfonyloxyoxan-4-yl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.2309 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.23818 235.9
[M+Na]+ 639.22012 237.6
[M-H]- 615.22362 235.6
[M+NH4]+ 634.26472 238.7
[M+K]+ 655.19406 236.3
[M+H-H2O]+ 599.22816 222.6
[M+HCOO]- 661.22910 240.0
[M+CH3COO]- 675.24475 283.1
[M+Na-2H]- 637.20557 271.2
[M]+ 616.23035 267.1
[M]- 616.23145 267.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.