PubChemLite - Dtxsid301319344 (C28H40O4)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC3[C@@](C1CC[C@]4(C2CC5=C(O4)C=CC(=C5)C(=O)OC)C)([C@@H](CCC3(C)C)O)C

InChI

InChI=1S/C28H40O4/c1-25(2)12-11-23(29)28(5)20(25)9-13-26(3)21(28)10-14-27(4)22(26)16-18-15-17(24(30)31-6)7-8-19(18)32-27/h7-8,15,20-23,29H,9-14,16H2,1-6H3/t20?,21?,22?,23-,26-,27+,28+/m1/s1

InChIKey

XNFPFYUEZQFCLA-XUYFLUFYSA-N

Compound name

methyl (1R,11S,15S,16R)-16-hydroxy-1,11,15,19,19-pentamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6-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]+	441.29994	207.6
[M+Na]+	463.28188	213.1
[M-H]-	439.28538	211.3
[M+NH4]+	458.32648	226.4
[M+K]+	479.25582	209.3
[M+H-H2O]+	423.28992	197.4
[M+HCOO]-	485.29086	209.3
[M+CH3COO]-	499.30651	213.9
[M+Na-2H]-	461.26733	209.0
[M]+	440.29211	204.1
[M]-	440.29321	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.29994

207.6

[M+Na]+

463.28188

213.1

[M-H]-

439.28538

211.3

[M+NH4]+

458.32648

226.4

[M+K]+

479.25582

209.3

[M+H-H2O]+

423.28992

197.4

[M+HCOO]-

485.29086

209.3

[M+CH3COO]-

499.30651

213.9

[M+Na-2H]-

461.26733

209.0

[M]+

440.29211

204.1

[M]-

440.29321

204.1

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

Dtxsid301319344

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe