Hms1531i17 (C24H33NO3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC2=C(C=C1)C3(CCCC(C3CC2)(C)CNC(=O)/C=C/C(=O)O)C

InChI

InChI=1S/C24H33NO3/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-25-21(26)10-11-22(27)28/h6,8,10-11,14,16,20H,5,7,9,12-13,15H2,1-4H3,(H,25,26)(H,27,28)/b11-10+

InChIKey

FOVDKVLUIXQBIW-ZHACJKMWSA-N

Compound name

(E)-4-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-4-oxobut-2-enoic acid

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]+	384.253306	195.0
[M+Na]+	406.235248	197.9
[M-H]-	382.238754	196.7
[M+NH4]+	401.279853	211.4
[M+K]+	422.209188	193.3
[M+H-H2O]+	366.243290	188.4
[M+HCOO]-	428.244231	205.5
[M+CH3COO]-	442.259881	223.4
[M+Na-2H]-	404.220696	194.5
[M]+	383.24548142	191.3
[M]-	383.24657858	191.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.253306

195.0

[M+Na]+

406.235248

197.9

[M-H]-

382.238754

196.7

[M+NH4]+

401.279853

211.4

[M+K]+

422.209188

193.3

[M+H-H2O]+

366.243290

188.4

[M+HCOO]-

428.244231

205.5

[M+CH3COO]-

442.259881

223.4

[M+Na-2H]-

404.220696

194.5

[M]+

383.24548142

191.3

[M]-

383.24657858

191.3

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

Hms1531i17

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe