Andrastin d (C26H36O5)

Structural Information

Molecular Formula

SMILES

CC1=C[C@H]2[C@@]3(CCC(=O)C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)C

InChI

InChI=1S/C26H36O5/c1-14-13-17-23(5)11-10-18(27)22(3,4)16(23)9-12-24(17,6)26(21(30)31-8)20(29)15(2)19(28)25(14,26)7/h13,16-17,28H,9-12H2,1-8H3/t16-,17+,23-,24+,25+,26-/m1/s1

InChIKey

SMUNNMAWNRFDPB-UWWAQUNASA-N

Compound name

methyl (5S,8S,9S,10R,13R,14R)-17-hydroxy-4,4,8,10,12,13,16-heptamethyl-3,15-dioxo-1,2,5,6,7,9-hexahydrocyclopenta[a]phenanthrene-14-carboxylate

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]+	429.263576	193.1
[M+Na]+	451.245518	203.3
[M-H]-	427.249024	197.5
[M+NH4]+	446.290123	217.7
[M+K]+	467.219458	198.6
[M+H-H2O]+	411.253560	189.4
[M+HCOO]-	473.254501	201.3
[M+CH3COO]-	487.270151	231.5
[M+Na-2H]-	449.230966	194.6
[M]+	428.25575142	195.6
[M]-	428.25684858	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.263576

193.1

[M+Na]+

451.245518

203.3

[M-H]-

427.249024

197.5

[M+NH4]+

446.290123

217.7

[M+K]+

467.219458

198.6

[M+H-H2O]+

411.253560

189.4

[M+HCOO]-

473.254501

201.3

[M+CH3COO]-

487.270151

231.5

[M+Na-2H]-

449.230966

194.6

[M]+

428.25575142

195.6

[M]-

428.25684858

195.6

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

Andrastin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe