PubChemLite - Didesmethylrocaglamide (C27H27NO7)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)[C@]23[C@@H]([C@H]([C@H]([C@]2(C4=C(O3)C=C(C=C4OC)OC)O)O)C(=O)N)C5=CC=CC=C5

InChI

InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1

InChIKey

RMNPQEWLGQURNX-PXIJUOARSA-N

Compound name

(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-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]+	478.18602	210.5
[M+Na]+	500.16796	221.2
[M+NH4]+	495.21256	218.9
[M+K]+	516.14190	216.4
[M-H]-	476.17146	216.0
[M+Na-2H]-	498.15341	215.9
[M]+	477.17819	213.8
[M]-	477.17929	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.18602

210.5

[M+Na]+

500.16796

221.2

[M+NH4]+

495.21256

218.9

[M+K]+

516.14190

216.4

[M-H]-

476.17146

216.0

[M+Na-2H]-

498.15341

215.9

[M]+

477.17819

213.8

[M]-

477.17929

213.8

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

Didesmethylrocaglamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe