O-2545 (C26H36N2O2)

Structural Information

Molecular Formula

SMILES

CC1=CC[C@H]2[C@@H](C1)C3=C(C=C(C=C3OC2(C)C)C(C)(C)CCCCN4C=CN=C4)O

InChI

InChI=1S/C26H36N2O2/c1-18-8-9-21-20(14-18)24-22(29)15-19(16-23(24)30-26(21,4)5)25(2,3)10-6-7-12-28-13-11-27-17-28/h8,11,13,15-17,20-21,29H,6-7,9-10,12,14H2,1-5H3/t20-,21+/m1/s1

InChIKey

RZGSWWCABDVBGX-RTWAWAEBSA-N

Compound name

(6aS,10aR)-3-(6-imidazol-1-yl-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol

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]+	409.284956	207.6
[M+Na]+	431.266898	213.8
[M-H]-	407.270404	211.8
[M+NH4]+	426.311503	219.7
[M+K]+	447.240838	208.4
[M+H-H2O]+	391.274940	198.3
[M+HCOO]-	453.275881	217.1
[M+CH3COO]-	467.291531	226.8
[M+Na-2H]-	429.252346	207.7
[M]+	408.27713142	208.9
[M]-	408.27822858	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.284956

207.6

[M+Na]+

431.266898

213.8

[M-H]-

407.270404

211.8

[M+NH4]+

426.311503

219.7

[M+K]+

447.240838

208.4

[M+H-H2O]+

391.274940

198.3

[M+HCOO]-

453.275881

217.1

[M+CH3COO]-

467.291531

226.8

[M+Na-2H]-

429.252346

207.7

[M]+

408.27713142

208.9

[M]-

408.27822858

208.9

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

O-2545

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe