PubChemLite - Rocaglamide (C29H31NO7)

Structural Information

Molecular Formula

SMILES

CN(C)C(=O)[C@@H]1[C@H]([C@]2([C@@]([C@@H]1O)(C3=C(O2)C=C(C=C3OC)OC)O)C4=CC=C(C=C4)OC)C5=CC=CC=C5

InChI

InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1

InChIKey

DAPAQENNNINUPW-IDAMAFBJSA-N

Compound name

(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide

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]+	506.21733	218.7
[M+Na]+	528.19927	225.5
[M-H]-	504.20277	230.5
[M+NH4]+	523.24387	232.3
[M+K]+	544.17321	224.4
[M+H-H2O]+	488.20731	211.8
[M+HCOO]-	550.20825	234.8
[M+CH3COO]-	564.22390	244.4
[M+Na-2H]-	526.18472	217.4
[M]+	505.20950	226.3
[M]-	505.21060	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.21733

218.7

[M+Na]+

528.19927

225.5

[M-H]-

504.20277

230.5

[M+NH4]+

523.24387

232.3

[M+K]+

544.17321

224.4

[M+H-H2O]+

488.20731

211.8

[M+HCOO]-

550.20825

234.8

[M+CH3COO]-

564.22390

244.4

[M+Na-2H]-

526.18472

217.4

[M]+

505.20950

226.3

[M]-

505.21060

226.3

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

Rocaglamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe