PubChemLite - Compound np-015148 (C42H60O16)

Structural Information

Molecular Formula

SMILES

CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C)C)C)C)C

InChI

InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)

InChIKey

ACCYCJOHUMRMMV-UHFFFAOYSA-N

Compound name

6-[6-carboxy-2-[(2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl)oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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]+	821.39538	290.6
[M+Na]+	843.37732	291.3
[M-H]-	819.38082	287.2
[M+NH4]+	838.42192	290.6
[M+K]+	859.35126	285.6
[M+H-H2O]+	803.38536	284.4
[M+HCOO]-	865.38630	291.6
[M+CH3COO]-	879.40195	294.3
[M+Na-2H]-	841.36277	309.3
[M]+	820.38755	294.6
[M]-	820.38865	294.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.39538

290.6

[M+Na]+

843.37732

291.3

[M-H]-

819.38082

287.2

[M+NH4]+

838.42192

290.6

[M+K]+

859.35126

285.6

[M+H-H2O]+

803.38536

284.4

[M+HCOO]-

865.38630

291.6

[M+CH3COO]-

879.40195

294.3

[M+Na-2H]-

841.36277

309.3

[M]+

820.38755

294.6

[M]-

820.38865

294.6

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

Compound np-015148

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe