PubChemLite - Patellin1 (C37H60N6O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C2=NC(CS2)C(=O)NC(C(=O)NC(C(=O)NC3CCCN(C3=O)C(C(=O)N1)C(C)OC(C)(C)C=C)C(C)C)C(C)OC(C)(C)C=C

InChI

InChI=1S/C37H60N6O7S/c1-13-36(9,10)49-22(7)28-32(46)41-27(21(5)6)31(45)38-24-16-15-17-43(35(24)48)29(23(8)50-37(11,12)14-2)33(47)39-25(18-20(3)4)34-40-26(19-51-34)30(44)42-28/h13-14,20-29H,1-2,15-19H2,3-12H3,(H,38,45)(H,39,47)(H,41,46)(H,42,44)

InChIKey

MCFCYSXAWNYYIF-UHFFFAOYSA-N

Compound name

2,12-bis[1-(2-methylbut-3-en-2-yloxy)ethyl]-5-(2-methylpropyl)-15-propan-2-yl-7-thia-1,4,11,14,17,23-hexazatricyclo[16.3.1.16,9]tricos-6(23)-ene-3,10,13,16,22-pentone

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]+	733.43172	270.4
[M+Na]+	755.41366	275.3
[M-H]-	731.41716	260.3
[M+NH4]+	750.45826	268.1
[M+K]+	771.38760	253.2
[M+H-H2O]+	715.42170	273.1
[M+HCOO]-	777.42264	269.2
[M+CH3COO]-	791.43829	276.1
[M+Na-2H]-	753.39911	268.3
[M]+	732.42389	279.3
[M]-	732.42499	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.43172

270.4

[M+Na]+

755.41366

275.3

[M-H]-

731.41716

260.3

[M+NH4]+

750.45826

268.1

[M+K]+

771.38760

253.2

[M+H-H2O]+

715.42170

273.1

[M+HCOO]-

777.42264

269.2

[M+CH3COO]-

791.43829

276.1

[M+Na-2H]-

753.39911

268.3

[M]+

732.42389

279.3

[M]-

732.42499

279.3

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

Patellin1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe