PubChemLite - Hydroxy(heptamethyl)[?]one (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C(C1CC[C@@]3(C2C=C[C@@]45[C@]3(CC[C@@]6(C4CC(CC6)(C)C)C(=O)O5)C)C)(C)C)O

InChI

InChI=1S/C30H46O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-22,31H,8,10-12,14-18H2,1-7H3/t19?,20?,21?,22-,26+,27-,28+,29+,30+/m1/s1

InChIKey

VQUPEZXRIUOIJE-RFAXADNHSA-N

Compound name

(1S,4S,5R,10R,13S,17S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-23-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]+	455.35198	204.6
[M+Na]+	477.33392	211.8
[M-H]-	453.33742	209.7
[M+NH4]+	472.37852	230.0
[M+K]+	493.30786	205.8
[M+H-H2O]+	437.34196	193.1
[M+HCOO]-	499.34290	204.0
[M+CH3COO]-	513.35855	211.1
[M+Na-2H]-	475.31937	205.3
[M]+	454.34415	199.5
[M]-	454.34525	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

204.6

[M+Na]+

477.33392

211.8

[M-H]-

453.33742

209.7

[M+NH4]+

472.37852

230.0

[M+K]+

493.30786

205.8

[M+H-H2O]+

437.34196

193.1

[M+HCOO]-

499.34290

204.0

[M+CH3COO]-

513.35855

211.1

[M+Na-2H]-

475.31937

205.3

[M]+

454.34415

199.5

[M]-

454.34525

199.5

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

Hydroxy(heptamethyl)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe