PubChemLite - Nalanthalide (C30H44O5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Nalanthalide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe