PubChemLite - Rel-carinatin f (C30H44O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)C=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)OCC5=C)C)C

InChI

InChI=1S/C30H44O3/c1-19(2)15-22(31)16-20(3)23-9-11-28(6)25-8-7-24-21(4)17-33-26(32)10-12-29(24)18-30(25,29)14-13-27(23,28)5/h15,20,23-25H,4,7-14,16-18H2,1-3,5-6H3/t20-,23-,24+,25+,27-,28+,29-,30+/m1/s1

InChIKey

NLURVCXOWHUMQW-ZWURIJHMSA-N

Compound name

(1S,3R,10R,13S,14S,17R,18R)-14,18-dimethyl-9-methylidene-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-7-oxapentacyclo[11.7.0.01,3.03,10.014,18]icosan-6-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]+	453.33632	214.1
[M+Na]+	475.31826	217.0
[M-H]-	451.32176	216.4
[M+NH4]+	470.36286	220.2
[M+K]+	491.29220	215.9
[M+H-H2O]+	435.32630	209.9
[M+HCOO]-	497.32724	213.4
[M+CH3COO]-	511.34289	214.0
[M+Na-2H]-	473.30371	206.6
[M]+	452.32849	212.4
[M]-	452.32959	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.33632

214.1

[M+Na]+

475.31826

217.0

[M-H]-

451.32176

216.4

[M+NH4]+

470.36286

220.2

[M+K]+

491.29220

215.9

[M+H-H2O]+

435.32630

209.9

[M+HCOO]-

497.32724

213.4

[M+CH3COO]-

511.34289

214.0

[M+Na-2H]-

473.30371

206.6

[M]+

452.32849

212.4

[M]-

452.32959

212.4

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

Rel-carinatin f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe