PubChemLite - Malyngamide q (C29H45ClN2O7)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C\Cl)/C/C(=C\C(=O)N1[C@@H](C(=CC1=O)OC)CO)/OC)OC

InChI

InChI=1S/C29H45ClN2O7/c1-5-6-7-8-10-13-23(37-2)14-11-9-12-15-27(34)31-20-22(19-30)16-24(38-3)17-28(35)32-25(21-33)26(39-4)18-29(32)36/h9,11,17-19,23,25,33H,5-8,10,12-16,20-21H2,1-4H3,(H,31,34)/b11-9+,22-19-,24-17+/t23-,25+/m0/s1

InChIKey

QAVVYSDJFMRAQB-VUIFCYKZSA-N

Compound name

(E,7S)-N-[(E,2Z)-2-(chloromethylidene)-6-[(2R)-2-(hydroxymethyl)-3-methoxy-5-oxo-2H-pyrrol-1-yl]-4-methoxy-6-oxohex-4-enyl]-7-methoxytetradec-4-enamide

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]+	569.29878	237.3
[M+Na]+	591.28072	250.7
[M-H]-	567.28422	238.9
[M+NH4]+	586.32532	247.1
[M+K]+	607.25466	235.3
[M+H-H2O]+	551.28876	233.3
[M+HCOO]-	613.28970	243.8
[M+CH3COO]-	627.30535	253.3
[M+Na-2H]-	589.26617	229.0
[M]+	568.29095	237.4
[M]-	568.29205	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.29878

237.3

[M+Na]+

591.28072

250.7

[M-H]-

567.28422

238.9

[M+NH4]+

586.32532

247.1

[M+K]+

607.25466

235.3

[M+H-H2O]+

551.28876

233.3

[M+HCOO]-

613.28970

243.8

[M+CH3COO]-

627.30535

253.3

[M+Na-2H]-

589.26617

229.0

[M]+

568.29095

237.4

[M]-

568.29205

237.4

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

Malyngamide q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe