Andrastin a (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC1C(=O)[C@@]2(C(=C[C@@H]3[C@@]([C@@]2(C1=O)C(=O)OC)(CC[C@H]4[C@]3(CC[C@@H](C4(C)C)OC(=O)C)C=O)C)C)C

InChI

InChI=1S/C28H38O7/c1-15-13-19-25(6,28(23(33)34-8)22(32)16(2)21(31)26(15,28)7)11-9-18-24(4,5)20(35-17(3)30)10-12-27(18,19)14-29/h13-14,16,18-20H,9-12H2,1-8H3/t16?,18-,19-,20+,25+,26+,27+,28-/m1/s1

InChIKey

GRBXNADBNJGZRK-GJEDHNSHSA-N

Compound name

methyl (3S,5R,8S,9R,10S,13R,14R)-3-acetyloxy-10-formyl-4,4,8,12,13,16-hexamethyl-15,17-dioxo-2,3,5,6,7,9-hexahydro-1H-cyclopenta[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]+	487.269026	201.9
[M+Na]+	509.250968	210.4
[M-H]-	485.254474	206.4
[M+NH4]+	504.295573	224.2
[M+K]+	525.224908	207.4
[M+H-H2O]+	469.259010	198.8
[M+HCOO]-	531.259951	209.0
[M+CH3COO]-	545.275601	242.9
[M+Na-2H]-	507.236416	202.5
[M]+	486.26120142	206.4
[M]-	486.26229858	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.269026

201.9

[M+Na]+

509.250968

210.4

[M-H]-

485.254474

206.4

[M+NH4]+

504.295573

224.2

[M+K]+

525.224908

207.4

[M+H-H2O]+

469.259010

198.8

[M+HCOO]-

531.259951

209.0

[M+CH3COO]-

545.275601

242.9

[M+Na-2H]-

507.236416

202.5

[M]+

486.26120142

206.4

[M]-

486.26229858

206.4

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

Andrastin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe