PubChemLite - Brn 4585261 (C27H37NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H37NO3/c1-24(2)22(15-29)26(4,13-10-23(24)30)21-9-12-25(3)19(18-11-14-31-16-18)7-8-20(25)27(21,5)17-28-6/h8,11,14-17,19,21-22H,7,9-10,12-13H2,1-6H3/t19-,21?,22+,25-,26+,27?/m0/s1

InChIKey

OTMCMCROOONDCQ-LWYUKLDESA-N

Compound name

(1S,6R)-6-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-(methyliminomethyl)-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]+	424.28462	195.9
[M+Na]+	446.26656	203.6
[M-H]-	422.27006	208.0
[M+NH4]+	441.31116	217.8
[M+K]+	462.24050	199.4
[M+H-H2O]+	406.27460	190.4
[M+HCOO]-	468.27554	212.6
[M+CH3COO]-	482.29119	232.6
[M+Na-2H]-	444.25201	195.1
[M]+	423.27679	196.8
[M]-	423.27789	196.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.28462

195.9

[M+Na]+

446.26656

203.6

[M-H]-

422.27006

208.0

[M+NH4]+

441.31116

217.8

[M+K]+

462.24050

199.4

[M+H-H2O]+

406.27460

190.4

[M+HCOO]-

468.27554

212.6

[M+CH3COO]-

482.29119

232.6

[M+Na-2H]-

444.25201

195.1

[M]+

423.27679

196.8

[M]-

423.27789

196.8

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

Brn 4585261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe