PubChemLite - Merocyclophane c (C36H56O5)

Structural Information

Molecular Formula

SMILES

CCCC[C@H]1CCCCC[C@H](C2=CC(=C([C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCCO)C(=C2)O)O)C

InChI

InChI=1S/C36H56O5/c1-4-5-16-27-17-10-6-8-14-26(3)30-23-33(40)36(34(41)24-30)28(19-12-13-20-37)18-11-7-9-15-25(2)29-21-31(38)35(27)32(39)22-29/h21-28,37-41H,4-20H2,1-3H3/t25-,26-,27+,28-/m1/s1

InChIKey

HSRXNKIXELDMBE-ZZXHUEHTSA-N

Compound name

(2R,8S,13R,19R)-8-butyl-19-(4-hydroxybutyl)-2,13-dimethyltricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaene-10,21,24,26-tetrol

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]+	569.42008	264.1
[M+Na]+	591.40202	250.0
[M-H]-	567.40552	234.4
[M+NH4]+	586.44662	263.8
[M+K]+	607.37596	250.8
[M+H-H2O]+	551.41006	264.8
[M+HCOO]-	613.41100	243.0
[M+CH3COO]-	627.42665	252.2
[M+Na-2H]-	589.38747	258.5
[M]+	568.41225	256.8
[M]-	568.41335	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.42008

264.1

[M+Na]+

591.40202

250.0

[M-H]-

567.40552

234.4

[M+NH4]+

586.44662

263.8

[M+K]+

607.37596

250.8

[M+H-H2O]+

551.41006

264.8

[M+HCOO]-

613.41100

243.0

[M+CH3COO]-

627.42665

252.2

[M+Na-2H]-

589.38747

258.5

[M]+

568.41225

256.8

[M]-

568.41335

256.8

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

Merocyclophane c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe