CID 453647

4'(glucosenh)avarone

Structural Information

Molecular Formula
C27H39NO7
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C(=CC3=O)N[C@H]4C(C([C@@H](OC4O)CO)O)O)CCC=C2C)C
InChI
InChI=1S/C27H39NO7/c1-14-6-5-7-21-26(14,3)9-8-15(2)27(21,4)12-16-10-19(31)17(11-18(16)30)28-22-24(33)23(32)20(13-29)35-25(22)34/h6,10-11,15,20-25,28-29,32-34H,5,7-9,12-13H2,1-4H3/t15?,20-,21?,22-,23?,24?,25?,26?,27+/m0/s1
InChIKey
SSJHLRUARYSLSQ-GPMQLOONSA-N
Compound name
2-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-5-[[(3S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

489.27264 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.27992 218.7
[M+Na]+ 512.26186 222.3
[M-H]- 488.26536 223.3
[M+NH4]+ 507.30646 226.9
[M+K]+ 528.23580 219.6
[M+H-H2O]+ 472.26990 211.2
[M+HCOO]- 534.27084 223.0
[M+CH3COO]- 548.28649 241.3
[M+Na-2H]- 510.24731 214.6
[M]+ 489.27209 214.0
[M]- 489.27319 214.0
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.