PubChemLite - Bc-7013 (C29H40O5S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]23CCC(=O)[C@H]2[C@@]1([C@@H](C[C@@]([C@H]([C@@H]3C)O)(C)C=C)OC(=O)CSC4=CC=CC(=C4)CO)C

InChI

InChI=1S/C29H40O5S/c1-6-27(4)15-23(34-24(32)17-35-21-9-7-8-20(14-21)16-30)28(5)18(2)10-12-29(19(3)26(27)33)13-11-22(31)25(28)29/h6-9,14,18-19,23,25-26,30,33H,1,10-13,15-17H2,2-5H3/t18-,19+,23-,25+,26+,27-,28+,29+/m1/s1

InChIKey

KELRBTWVTDHIHS-KGTFJIFRSA-N

Compound name

[(1S,2R,3S,4S,6R,7R,8R,14R)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl] 2-[3-(hydroxymethyl)phenyl]sulfanylacetate

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]+	501.26692	217.8
[M+Na]+	523.24886	221.0
[M-H]-	499.25236	219.4
[M+NH4]+	518.29346	224.4
[M+K]+	539.22280	218.9
[M+H-H2O]+	483.25690	213.5
[M+HCOO]-	545.25784	218.2
[M+CH3COO]-	559.27349	246.3
[M+Na-2H]-	521.23431	210.3
[M]+	500.25909	217.4
[M]-	500.26019	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.26692

217.8

[M+Na]+

523.24886

221.0

[M-H]-

499.25236

219.4

[M+NH4]+

518.29346

224.4

[M+K]+

539.22280

218.9

[M+H-H2O]+

483.25690

213.5

[M+HCOO]-

545.25784

218.2

[M+CH3COO]-

559.27349

246.3

[M+Na-2H]-

521.23431

210.3

[M]+

500.25909

217.4

[M]-

500.26019

217.4

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

Bc-7013

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe