PubChemLite - Manauealide c (C34H50O11)

Structural Information

Molecular Formula

SMILES

CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)OC(=O)C)(C)C

InChI

InChI=1S/C34H50O11/c1-19(12-13-26(40-8)24-10-9-11-25(36)14-24)31-21(3)28-17-34(44-31)32(6,7)16-20(2)33(39,45-34)18-30(38)42-27(15-29(37)43-28)22(4)41-23(5)35/h9-11,14,19-22,26-28,31,36,39H,12-13,15-18H2,1-8H3

InChIKey

TYIVYKUKAGDZDP-UHFFFAOYSA-N

Compound name

1-[13-hydroxy-3-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-4,14,16,16-tetramethyl-7,11-dioxo-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecan-9-yl]ethyl acetate

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]+	635.34258	249.5
[M+Na]+	657.32452	250.0
[M-H]-	633.32802	250.8
[M+NH4]+	652.36912	249.5
[M+K]+	673.29846	256.6
[M+H-H2O]+	617.33256	246.8
[M+HCOO]-	679.33350	244.3
[M+CH3COO]-	693.34915	265.4
[M+Na-2H]-	655.30997	245.7
[M]+	634.33475	253.4
[M]-	634.33585	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.34258

249.5

[M+Na]+

657.32452

250.0

[M-H]-

633.32802

250.8

[M+NH4]+

652.36912

249.5

[M+K]+

673.29846

256.6

[M+H-H2O]+

617.33256

246.8

[M+HCOO]-

679.33350

244.3

[M+CH3COO]-

693.34915

265.4

[M+Na-2H]-

655.30997

245.7

[M]+

634.33475

253.4

[M]-

634.33585

253.4

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

Manauealide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe