PubChemLite - Bmy-30123 (C28H35NO3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)OC2=CC=C(C=C2)NC(=O)C)/C)/C

InChI

InChI=1S/C28H35NO3/c1-20(12-17-26-22(3)11-8-18-28(26,5)6)9-7-10-21(2)19-27(31)32-25-15-13-24(14-16-25)29-23(4)30/h7,9-10,12-17,19H,8,11,18H2,1-6H3,(H,29,30)/b10-7+,17-12+,20-9+,21-19+

InChIKey

LQBHPDDJEMOJQA-ABRSJASVSA-N

Compound name

(4-acetamidophenyl) (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

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]+	434.26898	210.7
[M+Na]+	456.25092	219.3
[M+NH4]+	451.29552	215.9
[M+K]+	472.22486	210.5
[M-H]-	432.25442	212.4
[M+Na-2H]-	454.23637	214.5
[M]+	433.26115	212.1
[M]-	433.26225	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26898

210.7

[M+Na]+

456.25092

219.3

[M+NH4]+

451.29552

215.9

[M+K]+

472.22486

210.5

[M-H]-

432.25442

212.4

[M+Na-2H]-

454.23637

214.5

[M]+

433.26115

212.1

[M]-

433.26225

212.1

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

Bmy-30123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe