PubChemLite - 3-chloro-2-[5-(isopropyl[?]yl)-4-methoxy-2-furyl]-1h-pyrrole (C28H34ClNO2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1[C@H]2CCCCCCCCC3=CC(=C2C4=C(C=C(O4)C5=C(C=CN5)Cl)OC)C1=C3

InChI

InChI=1S/C28H34ClNO2/c1-17(2)25-19-11-9-7-5-4-6-8-10-18-14-20(25)21(15-18)26(19)28-24(31-3)16-23(32-28)27-22(29)12-13-30-27/h12-17,19,25,30H,4-11H2,1-3H3/t19-,25-/m1/s1

InChIKey

PJQBOJUOLODSBY-KBMIEXCESA-N

Compound name

3-chloro-2-[4-methoxy-5-[(3R,16R)-16-propan-2-yl-2-tricyclo[10.2.1.13,14]hexadeca-1,12(15),13-trienyl]furan-2-yl]-1H-pyrrole

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]+	452.23508	199.8
[M+Na]+	474.21702	201.3
[M-H]-	450.22052	193.3
[M+NH4]+	469.26162	215.6
[M+K]+	490.19096	200.3
[M+H-H2O]+	434.22506	203.4
[M+HCOO]-	496.22600	200.3
[M+CH3COO]-	510.24165	203.9
[M+Na-2H]-	472.20247	195.3
[M]+	451.22725	206.5
[M]-	451.22835	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.23508

199.8

[M+Na]+

474.21702

201.3

[M-H]-

450.22052

193.3

[M+NH4]+

469.26162

215.6

[M+K]+

490.19096

200.3

[M+H-H2O]+

434.22506

203.4

[M+HCOO]-

496.22600

200.3

[M+CH3COO]-

510.24165

203.9

[M+Na-2H]-

472.20247

195.3

[M]+

451.22725

206.5

[M]-

451.22835

206.5

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

3-chloro-2-[5-(isopropyl[?]yl)-4-methoxy-2-furyl]-1h-pyrrole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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