Brn 4602926 (C28H40N2O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)C=NCCN)[C@]4(CCC(=O)C([C@H]4C=O)(C)C)C

InChI

InChI=1S/C28H40N2O3/c1-25(2)23(16-31)27(4,12-9-24(25)32)22-8-11-26(3)20(19-10-15-33-17-19)6-7-21(26)28(22,5)18-30-14-13-29/h7,10,15-18,20,22-23H,6,8-9,11-14,29H2,1-5H3/t20-,22?,23+,26-,27+,28?/m0/s1

InChIKey

FGHFKRVESRGWDK-KBNMGTKOSA-N

Compound name

cis-(1S,6R)-6-[(1R,7aS)-4-(2-aminoethyliminomethyl)-1-(furan-3-yl)-4,7a-dimethyl-2,5,6,7-tetrahydro-1H-inden-5-yl]-2,2,6-trimethyl-3-oxocyclohexane-1-carbaldehyde

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]+	453.311176	204.2
[M+Na]+	475.293118	210.5
[M-H]-	451.296624	215.3
[M+NH4]+	470.337723	224.2
[M+K]+	491.267058	205.9
[M+H-H2O]+	435.301160	198.4
[M+HCOO]-	497.302101	220.8
[M+CH3COO]-	511.317751	240.1
[M+Na-2H]-	473.278566	202.8
[M]+	452.30335142	203.9
[M]-	452.30444858	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.311176

204.2

[M+Na]+

475.293118

210.5

[M-H]-

451.296624

215.3

[M+NH4]+

470.337723

224.2

[M+K]+

491.267058

205.9

[M+H-H2O]+

435.301160

198.4

[M+HCOO]-

497.302101

220.8

[M+CH3COO]-

511.317751

240.1

[M+Na-2H]-

473.278566

202.8

[M]+

452.30335142

203.9

[M]-

452.30444858

203.9

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

Brn 4602926

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe