CID 6331388

Nsc674192

Structural Information

Molecular Formula
C16H20BN3O5S
SMILES
[B]C(=O)NC(CC(C)C)C(=O)NCC(=O)NC1C(C(=O)C2=C1C=CS2)O
InChI
InChI=1S/C16H20BN3O5S/c1-7(2)5-9(19-16(17)25)15(24)18-6-10(21)20-11-8-3-4-26-14(8)13(23)12(11)22/h3-4,7,9,11-12,22H,5-6H2,1-2H3,(H,18,24)(H,19,25)(H,20,21)
InChIKey
PNIOOXRHDSMJNE-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.12167 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.12895 189.2
[M+Na]+ 400.11089 191.5
[M-H]- 376.11439 191.8
[M+NH4]+ 395.15549 204.0
[M+K]+ 416.08483 190.0
[M+H-H2O]+ 360.11893 183.5
[M+HCOO]- 422.11987 203.5
[M+CH3COO]- 436.13552 222.6
[M+Na-2H]- 398.09634 183.8
[M]+ 377.12112 191.3
[M]- 377.12222 191.3
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.