PubChemLite - Sori-9409 (C29H27ClN2O3)

Structural Information

Molecular Formula

SMILES

C1CC1CN2CC[C@]34[C@@H]5C6=C(C[C@]3([C@H]2CC7=C4C(=C(C=C7)O)O5)O)C=C(C=N6)C8=CC=C(C=C8)Cl

InChI

InChI=1S/C29H27ClN2O3/c30-21-6-3-17(4-7-21)20-11-19-13-29(34)23-12-18-5-8-22(33)26-24(18)28(29,27(35-26)25(19)31-14-20)9-10-32(23)15-16-1-2-16/h3-8,11,14,16,23,27,33-34H,1-2,9-10,12-13,15H2/t23-,27+,28+,29-/m1/s1

InChIKey

WRVDUHKCIPYGNZ-FQYQUSJJSA-N

Compound name

(1S,2S,10R,18R)-6-(4-chlorophenyl)-19-(cyclopropylmethyl)-11-oxa-8,19-diazahexacyclo[10.9.1.01,10.02,18.04,9.016,22]docosa-4(9),5,7,12,14,16(22)-hexaene-2,13-diol

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]+	487.17830	210.1
[M+Na]+	509.16024	218.8
[M-H]-	485.16374	216.5
[M+NH4]+	504.20484	218.1
[M+K]+	525.13418	211.9
[M+H-H2O]+	469.16828	197.9
[M+HCOO]-	531.16922	209.0
[M+CH3COO]-	545.18487	215.6
[M+Na-2H]-	507.14569	210.9
[M]+	486.17047	213.1
[M]-	486.17157	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17830

210.1

[M+Na]+

509.16024

218.8

[M-H]-

485.16374

216.5

[M+NH4]+

504.20484

218.1

[M+K]+

525.13418

211.9

[M+H-H2O]+

469.16828

197.9

[M+HCOO]-

531.16922

209.0

[M+CH3COO]-

545.18487

215.6

[M+Na-2H]-

507.14569

210.9

[M]+

486.17047

213.1

[M]-

486.17157

213.1

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

Sori-9409

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe