11-methoxy raubasinique acide n'-methylhydrazide [french] (C22H28N4O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)NNC)NC5=C4C=CC(=C5)OC

InChI

InChI=1S/C22H28N4O3/c1-12-17-10-26-7-6-15-14-5-4-13(28-3)8-19(14)24-21(15)20(26)9-16(17)18(11-29-12)22(27)25-23-2/h4-5,8,11-12,16-17,20,23-24H,6-7,9-10H2,1-3H3,(H,25,27)/t12-,16-,17+,20-/m0/s1

InChIKey

UTMLZGBTRPEVDC-QIYNHLNTSA-N

Compound name

(1S,15R,16S,20S)-6-methoxy-N',16-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,18-pentaene-19-carbohydrazide

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]+	397.223436	191.7
[M+Na]+	419.205378	197.2
[M-H]-	395.208884	194.6
[M+NH4]+	414.249983	203.4
[M+K]+	435.179318	192.3
[M+H-H2O]+	379.213420	182.5
[M+HCOO]-	441.214361	202.0
[M+CH3COO]-	455.230011	199.0
[M+Na-2H]-	417.190826	194.3
[M]+	396.21561142	189.8
[M]-	396.21670858	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.223436

191.7

[M+Na]+

419.205378

197.2

[M-H]-

395.208884

194.6

[M+NH4]+

414.249983

203.4

[M+K]+

435.179318

192.3

[M+H-H2O]+

379.213420

182.5

[M+HCOO]-

441.214361

202.0

[M+CH3COO]-

455.230011

199.0

[M+Na-2H]-

417.190826

194.3

[M]+

396.21561142

189.8

[M]-

396.21670858

189.8

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

11-methoxy raubasinique acide n'-methylhydrazide [french]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe