PubChemLite - Paraherquamide (C28H35N3O5)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCN2[C@]13C[C@@H]4[C@](C2)(C[C@@]5(C4(C)C)C6=C(C7=C(C=C6)OC(C=CO7)(C)C)NC5=O)N(C3=O)C)O

InChI

InChI=1S/C28H35N3O5/c1-23(2)10-12-35-20-17(36-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31-11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-/m0/s1

InChIKey

UVZZDDLIOJPDKX-ITKQZBBDSA-N

Compound name

(1'S,6'R,7'R,8R,9'S)-6'-hydroxy-4,4,6',10',10',13'-hexamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-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]+	494.26494	204.7
[M+Na]+	516.24688	215.8
[M-H]-	492.25038	208.3
[M+NH4]+	511.29148	225.9
[M+K]+	532.22082	206.6
[M+H-H2O]+	476.25492	192.9
[M+HCOO]-	538.25586	202.2
[M+CH3COO]-	552.27151	210.9
[M+Na-2H]-	514.23233	204.9
[M]+	493.25711	206.1
[M]-	493.25821	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.26494

204.7

[M+Na]+

516.24688

215.8

[M-H]-

492.25038

208.3

[M+NH4]+

511.29148

225.9

[M+K]+

532.22082

206.6

[M+H-H2O]+

476.25492

192.9

[M+HCOO]-

538.25586

202.2

[M+CH3COO]-

552.27151

210.9

[M+Na-2H]-

514.23233

204.9

[M]+

493.25711

206.1

[M]-

493.25821

206.1

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

Paraherquamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe