Ns00117845 (C47H72O13)

Structural Information

Molecular Formula

SMILES

CC1/C=C\C=C\2/CCC3C2(C(C=C(C3O)C)C(=O)OC4CCC(C/C=C(\C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)O)OC)/C)OC7(C4)CCC(CO7)C(C)C)O

InChI

InChI=1S/C47H72O13/c1-25(2)31-18-19-46(54-24-31)23-34-16-15-33(60-46)14-12-27(4)43(58-40-22-38(53-8)44(30(7)56-40)59-39-21-37(48)42(50)29(6)55-39)26(3)10-9-11-32-13-17-35-41(49)28(5)20-36(45(51)57-34)47(32,35)52/h9-12,20,25-26,29-31,33-44,48-50,52H,13-19,21-24H2,1-8H3/b10-9-,27-12-,32-11+

InChIKey

ZETCQFVJKLCYEI-PSFZNSIOSA-N

Compound name

(11E,13Z,17Z)-16-[5-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-7,26-dihydroxy-6,15,17-trimethyl-5'-propan-2-ylspiro[2,21-dioxatetracyclo[18.3.2.14,8.011,26]hexacosa-5,11,13,17-tetraene-22,2'-oxane]-3-one

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]+	845.504576	287.8
[M+Na]+	867.486518	283.6
[M-H]-	843.490024	280.2
[M+NH4]+	862.531123	284.3
[M+K]+	883.460458	268.5
[M+H-H2O]+	827.494560	271.3
[M+HCOO]-	889.495501	285.2
[M+CH3COO]-	903.511151	287.9
[M+Na-2H]-	865.471966	302.7
[M]+	844.49675142	291.7
[M]-	844.49784858	291.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

845.504576

287.8

[M+Na]+

867.486518

283.6

[M-H]-

843.490024

280.2

[M+NH4]+

862.531123

284.3

[M+K]+

883.460458

268.5

[M+H-H2O]+

827.494560

271.3

[M+HCOO]-

889.495501

285.2

[M+CH3COO]-

903.511151

287.9

[M+Na-2H]-

865.471966

302.7

[M]+

844.49675142

291.7

[M]-

844.49784858

291.7

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

Ns00117845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe