11-hydroxytolypodiol (C28H40O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12C[C@H](C3[C@@](C1[C@H](C[C@]4(C2CC5=C(O4)C=CC(=C5)C(=O)OC)C)O)([C@@H](CCC3(C)C)O)C)O

InChI

InChI=1S/C28H40O6/c1-25(2)10-9-21(31)28(5)22(25)17(29)13-26(3)20-12-16-11-15(24(32)33-6)7-8-19(16)34-27(20,4)14-18(30)23(26)28/h7-8,11,17-18,20-23,29-31H,9-10,12-14H2,1-6H3/t17-,18+,20?,21-,22?,23?,26+,27+,28+/m1/s1

InChIKey

GHWVOKQFEBHUQZ-JHVXUHRBSA-N

Compound name

methyl (1R,11S,13S,15S,16R,21R)-13,16,21-trihydroxy-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]+	473.289776	213.2
[M+Na]+	495.271718	219.2
[M-H]-	471.275224	214.8
[M+NH4]+	490.316323	229.8
[M+K]+	511.245658	216.2
[M+H-H2O]+	455.279760	204.9
[M+HCOO]-	517.280701	212.0
[M+CH3COO]-	531.296351	218.7
[M+Na-2H]-	493.257166	214.3
[M]+	472.28195142	210.7
[M]-	472.28304858	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

213.2

[M+Na]+

495.271718

219.2

[M-H]-

471.275224

214.8

[M+NH4]+

490.316323

229.8

[M+K]+

511.245658

216.2

[M+H-H2O]+

455.279760

204.9

[M+HCOO]-

517.280701

212.0

[M+CH3COO]-

531.296351

218.7

[M+Na-2H]-

493.257166

214.3

[M]+

472.28195142

210.7

[M]-

472.28304858

210.7

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

11-hydroxytolypodiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe