Tirucallol deriv (C29H48O)

Structural Information

Molecular Formula

SMILES

CC(CCC=C(C)C)[C@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@H]3CC[C@@H](C4(C)C)O)C)C

InChI

InChI=1S/C29H48O/c1-19(2)9-8-10-20(3)23-16-18-29(7)25-13-12-24-21(11-14-26(30)27(24,4)5)22(25)15-17-28(23,29)6/h9,13,20-24,26,30H,8,10-12,14-18H2,1-7H3/t20?,21-,22-,23-,24-,26+,28+,29-/m1/s1

InChIKey

CIUWDTKQGZYEEE-KNASIGBRSA-N

Compound name

(3S,5R,9R,10R,13S,14S,17R)-4,4,13,14-tetramethyl-17-(6-methylhept-5-en-2-yl)-1,2,3,5,6,9,10,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	413.377776	209.9
[M+Na]+	435.359718	212.6
[M-H]-	411.363224	211.6
[M+NH4]+	430.404323	230.6
[M+K]+	451.333658	205.3
[M+H-H2O]+	395.367760	203.6
[M+HCOO]-	457.368701	213.6
[M+CH3COO]-	471.384351	230.7
[M+Na-2H]-	433.345166	203.7
[M]+	412.36995142	203.5
[M]-	412.37104858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.377776

209.9

[M+Na]+

435.359718

212.6

[M-H]-

411.363224

211.6

[M+NH4]+

430.404323

230.6

[M+K]+

451.333658

205.3

[M+H-H2O]+

395.367760

203.6

[M+HCOO]-

457.368701

213.6

[M+CH3COO]-

471.384351

230.7

[M+Na-2H]-

433.345166

203.7

[M]+

412.36995142

203.5

[M]-

412.37104858

203.5

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

Tirucallol deriv

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe