CID 56603714

Grn163

Structural Information

Molecular Formula
C15H28B3N3O8P2S2
SMILES
[B]C1CC(C(O1)COP(=S)(NC2CC(OC2COP(=S)(NC3CC(OC3CO)[B])O)[B])O)N
InChI
InChI=1S/C15H28B3N3O8P2S2/c16-13-1-7(19)11(28-13)5-25-31(24,33)21-9-3-15(18)29-12(9)6-26-30(23,32)20-8-2-14(17)27-10(8)4-22/h7-15,22H,1-6,19H2,(H2,20,23,32)(H2,21,24,33)
InChIKey
HHVGDFKKILAWTA-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

0
Patents

537.10724 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.11452 207.6
[M+Na]+ 560.09646 205.0
[M-H]- 536.09996 210.5
[M+NH4]+ 555.14106 212.3
[M+K]+ 576.07040 206.7
[M+H-H2O]+ 520.10450 200.4
[M+HCOO]- 582.10544 221.4
[M+CH3COO]- 596.12109 245.6
[M+Na-2H]- 558.08191 204.1
[M]+ 537.10669 206.8
[M]- 537.10779 206.8
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.