CID 9567718

.alpha.-bh3-3tctp

Structural Information

Molecular Formula
C8H13BN3O11P3S
SMILES
[B-][P@](=O)(OC[C@@H]1O[C@@H](CS1)N2C=CC(=NC2=O)N)OP(=O)(O)OP(=O)(O)O
InChI
InChI=1S/C8H13BN3O11P3S/c9-24(14,22-26(18,19)23-25(15,16)17)20-3-7-21-6(4-27-7)12-2-1-5(10)11-8(12)13/h1-2,6-7H,3-4H2,(H,18,19)(H2,10,11,13)(H2,15,16,17)/q-1/t6-,7+,24-/m0/s1
InChIKey
NEKSQWDJWMJNKU-OREKMVPQSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

462.95767 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.96495 181.5
[M+Na]+ 485.94689 182.1
[M-H]- 461.95039 177.6
[M+NH4]+ 480.99149 184.8
[M+K]+ 501.92083 185.1
[M+H-H2O]+ 445.95493 169.8
[M+HCOO]- 507.95587 205.6
[M+CH3COO]- 521.97152 218.4
[M+Na-2H]- 483.93234 186.0
[M]+ 462.95712 182.0
[M]- 462.95822 182.0
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.