PubChemLite - 12-methoxycalanolide a (C23H28O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)OC

InChI

InChI=1S/C23H28O5/c1-7-8-14-11-16(24)27-22-17(14)21-15(9-10-23(4,5)28-21)20-18(22)19(25-6)12(2)13(3)26-20/h9-13,19H,7-8H2,1-6H3/t12-,13-,19+/m1/s1

InChIKey

KEWWSURXGADRPV-VPZZIHKRSA-N

Compound name

(16R,17R,18S)-18-methoxy-10,10,16,17-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),11-pentaen-4-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]+	385.20094	193.7
[M+Na]+	407.18288	204.3
[M-H]-	383.18638	202.4
[M+NH4]+	402.22748	207.5
[M+K]+	423.15682	203.9
[M+H-H2O]+	367.19092	185.1
[M+HCOO]-	429.19186	206.0
[M+CH3COO]-	443.20751	227.5
[M+Na-2H]-	405.16833	198.0
[M]+	384.19311	201.8
[M]-	384.19421	201.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.20094

193.7

[M+Na]+

407.18288

204.3

[M-H]-

383.18638

202.4

[M+NH4]+

402.22748

207.5

[M+K]+

423.15682

203.9

[M+H-H2O]+

367.19092

185.1

[M+HCOO]-

429.19186

206.0

[M+CH3COO]-

443.20751

227.5

[M+Na-2H]-

405.16833

198.0

[M]+

384.19311

201.8

[M]-

384.19421

201.8

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

12-methoxycalanolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe