PubChemLite - C-undecylcalix[4]resorcinarene monohydrate (C72H112O8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC1C2=CC(=C(C=C2O)O)C(C3=CC(=C(C=C3O)O)C(C4=C(C=C(C(=C4)C(C5=C(C=C(C1=C5)O)O)CCCCCCCCCCC)O)O)CCCCCCCCCCC)CCCCCCCCCCC

InChI

InChI=1S/C72H112O8/c1-5-9-13-17-21-25-29-33-37-41-53-57-45-59(67(75)49-65(57)73)54(42-38-34-30-26-22-18-14-10-6-2)61-47-63(71(79)51-69(61)77)56(44-40-36-32-28-24-20-16-12-8-4)64-48-62(70(78)52-72(64)80)55(60-46-58(53)66(74)50-68(60)76)43-39-35-31-27-23-19-15-11-7-3/h45-56,73-80H,5-44H2,1-4H3

InChIKey

NLPGYPIHQCVVRO-UHFFFAOYSA-N

Compound name

2,8,14,20-tetra(undecyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

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]+	1105.8430	347.5
[M+Na]+	1127.8249	358.6
[M-H]-	1103.8284	344.9
[M+NH4]+	1122.8695	349.8
[M+K]+	1143.7989	337.8
[M+H-H2O]+	1087.8330	326.5
[M+HCOO]-	1149.8339	349.4
[M+CH3COO]-	1163.8496	342.4
[M+Na-2H]-	1125.8104	365.3
[M]+	1104.8352	367.6
[M]-	1104.8362	367.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1105.8430

347.5

[M+Na]+

1127.8249

358.6

[M-H]-

1103.8284

344.9

[M+NH4]+

1122.8695

349.8

[M+K]+

1143.7989

337.8

[M+H-H2O]+

1087.8330

326.5

[M+HCOO]-

1149.8339

349.4

[M+CH3COO]-

1163.8496

342.4

[M+Na-2H]-

1125.8104

365.3

[M]+

1104.8352

367.6

[M]-

1104.8362

367.6

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

C-undecylcalix[4]resorcinarene monohydrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe