CID 6338391

Nsc681951

Structural Information

Molecular Formula
C23H28BN4O5S
SMILES
[B]=C(NC(CC(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC2C(/C(=N\O)/C3=C2C=CS3)O)O
InChI
InChI=1S/C23H28BN4O5S/c1-12(2)10-15(26-23(24)32)21(30)25-16(11-13-6-4-3-5-7-13)22(31)27-17-14-8-9-34-20(14)18(28-33)19(17)29/h3-9,12,15-17,19,26,29,32-33H,10-11H2,1-2H3,(H,25,30)(H,27,31)/b28-18+
InChIKey
MUOSDFGXJNWAMO-MTDXEUNCSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.18735 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.19463 213.3
[M+Na]+ 506.17657 211.8
[M-H]- 482.18007 217.1
[M+NH4]+ 501.22117 222.2
[M+K]+ 522.15051 209.5
[M+H-H2O]+ 466.18461 206.5
[M+HCOO]- 528.18555 225.5
[M+CH3COO]- 542.20120 243.6
[M+Na-2H]- 504.16202 207.3
[M]+ 483.18680 212.6
[M]- 483.18790 212.6
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.