PubChemLite - Territrem a (C28H30O9)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC6=C(C(=C5)OC)OCO6)O)(C(=O)C=CC3(C)C)C)O

InChI

InChI=1S/C28H30O9/c1-24(2)7-6-21(29)26(4)27(24,31)9-8-25(3)28(26,32)13-16-18(37-25)12-17(36-23(16)30)15-10-19(33-5)22-20(11-15)34-14-35-22/h6-7,10-12,31-32H,8-9,13-14H2,1-5H3/t25-,26+,27-,28-/m1/s1

InChIKey

LCJHAHVVYAVVPA-JUDWXZBOSA-N

Compound name

(1S,2S,7R,10R)-1,7-dihydroxy-14-(7-methoxy-1,3-benzodioxol-5-yl)-2,6,6,10-tetramethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-4,12(17),13-triene-3,16-dione

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]+	511.19628	210.7
[M+Na]+	533.17822	222.0
[M-H]-	509.18172	220.9
[M+NH4]+	528.22282	225.8
[M+K]+	549.15216	223.6
[M+H-H2O]+	493.18626	201.6
[M+HCOO]-	555.18720	215.0
[M+CH3COO]-	569.20285	219.7
[M+Na-2H]-	531.16367	217.7
[M]+	510.18845	218.3
[M]-	510.18955	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19628

210.7

[M+Na]+

533.17822

222.0

[M-H]-

509.18172

220.9

[M+NH4]+

528.22282

225.8

[M+K]+

549.15216

223.6

[M+H-H2O]+

493.18626

201.6

[M+HCOO]-

555.18720

215.0

[M+CH3COO]-

569.20285

219.7

[M+Na-2H]-

531.16367

217.7

[M]+

510.18845

218.3

[M]-

510.18955

218.3

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

Territrem a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe