CID 70678915

N,n'-diacetyl-alpha-d-bacillosaminyl-tritrans,heptacis-undecaprenyl diphosphate(2-)

Structural Information

Molecular Formula
C65H108N2O11P2
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)NC(=O)C)O)NC(=O)C
InChI
InChI=1S/C65H108N2O11P2/c1-48(2)26-16-27-49(3)28-17-29-50(4)30-18-31-51(5)32-19-33-52(6)34-20-35-53(7)36-21-37-54(8)38-22-39-55(9)40-23-41-56(10)42-24-43-57(11)44-25-45-58(12)46-47-75-79(71,72)78-80(73,74)77-65-63(67-61(15)69)64(70)62(59(13)76-65)66-60(14)68/h26,28,30,32,34,36,38,40,42,44,46,59,62-65,70H,16-25,27,29,31,33,35,37,39,41,43,45,47H2,1-15H3,(H,66,68)(H,67,69)(H,71,72)(H,73,74)/b49-28+,50-30+,51-32+,52-34-,53-36-,54-38-,55-40-,56-42-,57-44-,58-46-/t59-,62-,63-,64+,65-/m1/s1
InChIKey
IUPUBECBZWCNJL-DBXODTDNSA-N
Compound name
[(2R,3R,4S,5S,6R)-3,5-diacetamido-4-hydroxy-6-methyloxan-2-yl] [hydroxy-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1154.7428 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.7501 326.3
[M+Na]+ 1177.7320 335.2
[M-H]- 1153.7355 339.5
[M+NH4]+ 1172.7766 350.1
[M+K]+ 1193.7060 345.7
[M+H-H2O]+ 1137.7401 313.3
[M+HCOO]- 1199.7410 308.4
[M+CH3COO]- 1213.7567 357.5
[M+Na-2H]- 1175.7175 306.9
[M]+ 1154.7423 332.9
[M]- 1154.7433 332.9
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.