Heptamethyl[?]triol (C30H50O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(C(C1CC[C@@]3(C2CC[C@@]45[C@]3(CC([C@@]6(C4CC(CC6)(C)C)CO5)(O)O)C)C)(C)C)O

InChI

InChI=1S/C30H50O4/c1-23(2)14-15-28-18-34-29(21(28)16-23)13-9-20-25(5)11-10-22(31)24(3,4)19(25)8-12-26(20,6)27(29,7)17-30(28,32)33/h19-22,31-33H,8-18H2,1-7H3/t19?,20?,21?,22?,25-,26+,27-,28+,29-/m0/s1

InChIKey

YCZCUYBLMISLED-TULPVNKCSA-N

Compound name

(1S,4S,5R,13R,17S)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-2,2,10-triol

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]+	475.378176	210.5
[M+Na]+	497.360118	217.3
[M-H]-	473.363624	212.9
[M+NH4]+	492.404723	235.5
[M+K]+	513.334058	211.6
[M+H-H2O]+	457.368160	200.5
[M+HCOO]-	519.369101	205.7
[M+CH3COO]-	533.384751	215.5
[M+Na-2H]-	495.345566	211.7
[M]+	474.37035142	204.7
[M]-	474.37144858	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.378176

210.5

[M+Na]+

497.360118

217.3

[M-H]-

473.363624

212.9

[M+NH4]+

492.404723

235.5

[M+K]+

513.334058

211.6

[M+H-H2O]+

457.368160

200.5

[M+HCOO]-

519.369101

205.7

[M+CH3COO]-

533.384751

215.5

[M+Na-2H]-

495.345566

211.7

[M]+

474.37035142

204.7

[M]-

474.37144858

204.7

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

Heptamethyl[?]triol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe