PubChemLite - Carcinomedin (C28H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C)C(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CC(=O)C3=C)O)C

InChI

InChI=1S/C28H44O3/c1-18(9-10-19(2)27(4,5)31)24-13-14-25-21(8-7-15-28(24,25)6)11-12-22-16-23(29)17-26(30)20(22)3/h11-12,18-19,23-25,29,31H,3,7-10,13-17H2,1-2,4-6H3/b21-11+,22-12-/t18-,19-,23-,24-,25+,28-/m1/s1

InChIKey

VJDIEVNLNBFADS-RMGPMDOMSA-N

Compound name

(3Z,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,5R)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-hydroxy-2-methylidenecyclohexan-1-one

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]+	429.33632	210.7
[M+Na]+	451.31826	211.0
[M-H]-	427.32176	212.6
[M+NH4]+	446.36286	224.0
[M+K]+	467.29220	204.4
[M+H-H2O]+	411.32630	206.0
[M+HCOO]-	473.32724	215.2
[M+CH3COO]-	487.34289	228.7
[M+Na-2H]-	449.30371	201.7
[M]+	428.32849	202.4
[M]-	428.32959	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.33632

210.7

[M+Na]+

451.31826

211.0

[M-H]-

427.32176

212.6

[M+NH4]+

446.36286

224.0

[M+K]+

467.29220

204.4

[M+H-H2O]+

411.32630

206.0

[M+HCOO]-

473.32724

215.2

[M+CH3COO]-

487.34289

228.7

[M+Na-2H]-

449.30371

201.7

[M]+

428.32849

202.4

[M]-

428.32959

202.4

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

Carcinomedin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe