PubChemLite - Malyngamide 2 (C25H42ClNO6)

Structural Information

Molecular Formula

SMILES

CCCCCCC[C@@H](C/C=C/CCC(=O)NC/C(=C/Cl)/[C@@H]1C(=O)[C@@H](C[C@H]([C@]1(C)O)O)O)OC

InChI

InChI=1S/C25H42ClNO6/c1-4-5-6-7-9-12-19(33-3)13-10-8-11-14-22(30)27-17-18(16-26)23-24(31)20(28)15-21(29)25(23,2)32/h8,10,16,19-21,23,28-29,32H,4-7,9,11-15,17H2,1-3H3,(H,27,30)/b10-8+,18-16-/t19-,20+,21+,23+,25-/m0/s1

InChIKey

OEGLIHPBLJQCGW-DRBFKITJSA-N

Compound name

(E,7S)-N-[(E)-3-chloro-2-[(1S,2R,3R,5R)-2,3,5-trihydroxy-2-methyl-6-oxocyclohexyl]prop-2-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]+	488.27736	217.0
[M+Na]+	510.25930	217.8
[M-H]-	486.26280	214.1
[M+NH4]+	505.30390	225.3
[M+K]+	526.23324	212.0
[M+H-H2O]+	470.26734	212.5
[M+HCOO]-	532.26828	223.2
[M+CH3COO]-	546.28393	236.2
[M+Na-2H]-	508.24475	209.0
[M]+	487.26953	220.0
[M]-	487.27063	220.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.27736

217.0

[M+Na]+

510.25930

217.8

[M-H]-

486.26280

214.1

[M+NH4]+

505.30390

225.3

[M+K]+

526.23324

212.0

[M+H-H2O]+

470.26734

212.5

[M+HCOO]-

532.26828

223.2

[M+CH3COO]-

546.28393

236.2

[M+Na-2H]-

508.24475

209.0

[M]+

487.26953

220.0

[M]-

487.27063

220.0

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

Malyngamide 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe