CID 71595191

1,1-dimethylallyl-methyl-[(1s)-1-methylpropyl]-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl][?]one

Structural Information

Molecular Formula
C29H43N3O7
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CC2=CNC3=C(C=CC(=C23)N1C)C(C)(C)C=C)COC4C(C(C(C(O4)CO)O)O)O
InChI
InChI=1S/C29H43N3O7/c1-7-15(3)23-27(37)31-17(14-38-28-26(36)25(35)24(34)20(13-33)39-28)11-16-12-30-22-18(29(4,5)8-2)9-10-19(21(16)22)32(23)6/h8-10,12,15,17,20,23-26,28,30,33-36H,2,7,11,13-14H2,1,3-6H3,(H,31,37)/t15-,17-,20?,23-,24?,25?,26?,28?/m0/s1
InChIKey
NJXBUEOOZBMGFZ-YWSHHLDKSA-N
Compound name
(10S,13S)-10-[(2S)-butan-2-yl]-9-methyl-5-(2-methylbut-3-en-2-yl)-13-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

545.3101 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.31738 228.3
[M+Na]+ 568.29932 224.1
[M-H]- 544.30282 225.6
[M+NH4]+ 563.34392 225.6
[M+K]+ 584.27326 223.6
[M+H-H2O]+ 528.30736 216.8
[M+HCOO]- 590.30830 225.6
[M+CH3COO]- 604.32395 225.5
[M+Na-2H]- 566.28477 224.9
[M]+ 545.30955 225.4
[M]- 545.31065 225.4
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.