CID 6918568

Nalanthalide

Structural Information

Molecular Formula
C30H44O5
SMILES
CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]([C@@]3(C)CCC=C(C)C)OC(=O)C)C)OC)C
InChI
InChI=1S/C30H44O5/c1-18(2)11-10-15-30(8)25-13-12-19(3)24(29(25,7)16-14-26(30)35-22(6)31)17-23-27(32)20(4)21(5)34-28(23)33-9/h11,24-26H,3,10,12-17H2,1-2,4-9H3/t24-,25-,26+,29-,30+/m1/s1
InChIKey
RVADBFKZGNOVDI-PELMAWFUSA-N
Compound name
[(1S,2S,4aR,5R,8aR)-5-[(2-methoxy-5,6-dimethyl-4-oxopyran-3-yl)methyl]-1,4a-dimethyl-6-methylidene-1-(4-methylpent-3-enyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

484.31888 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.32616 214.9
[M+Na]+ 507.30810 220.4
[M-H]- 483.31160 221.7
[M+NH4]+ 502.35270 227.0
[M+K]+ 523.28204 217.7
[M+H-H2O]+ 467.31614 207.9
[M+HCOO]- 529.31708 224.8
[M+CH3COO]- 543.33273 246.4
[M+Na-2H]- 505.29355 209.8
[M]+ 484.31833 218.8
[M]- 484.31943 218.8
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.