PubChemLite - Kannurin (C52H93N7O12)

Structural Information

Molecular Formula

SMILES

CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)OC(CC(=O)N1)CCCCCCCCC(C)O)CC(C)C)CC(C)C)CC(C)C)C(C)C)CC(=O)O)CC(C)C

InChI

InChI=1S/C52H93N7O12/c1-29(2)22-37-46(64)54-38(23-30(3)4)47(65)56-41(28-44(62)63)50(68)59-45(34(11)12)51(69)57-40(25-32(7)8)48(66)55-39(24-31(5)6)49(67)58-42(26-33(9)10)52(70)71-36(27-43(61)53-37)21-19-17-15-14-16-18-20-35(13)60/h29-42,45,60H,14-28H2,1-13H3,(H,53,61)(H,54,64)(H,55,66)(H,56,65)(H,57,69)(H,58,67)(H,59,68)(H,62,63)

InChIKey

BNMPNZAZMZWZLT-UHFFFAOYSA-N

Compound name

2-[25-(9-hydroxydecyl)-3,6,9,18,21-pentakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid

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]+	1008.6955	315.9
[M+Na]+	1030.6774	314.6
[M-H]-	1006.6810	306.2
[M+NH4]+	1025.7221	311.2
[M+K]+	1046.6514	288.3
[M+H-H2O]+	990.68549	285.3
[M+HCOO]-	1052.6864	311.2
[M+CH3COO]-	1066.7021	313.3
[M+Na-2H]-	1028.6629	323.3
[M]+	1007.6877	322.0
[M]-	1007.6888	322.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1008.6955

315.9

[M+Na]+

1030.6774

314.6

[M-H]-

1006.6810

306.2

[M+NH4]+

1025.7221

311.2

[M+K]+

1046.6514

288.3

[M+H-H2O]+

990.68549

285.3

[M+HCOO]-

1052.6864

311.2

[M+CH3COO]-

1066.7021

313.3

[M+Na-2H]-

1028.6629

323.3

[M]+

1007.6877

322.0

[M]-

1007.6888

322.0

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

Kannurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe