PubChemLite - Luquilloamide a (C23H38ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@H](C[C@@H](C)C(=O)C[C@@H](CCNC(=O)CC/C=C/C(C)(C)C)O)/C=C(\C(=O)OC)/Cl

InChI

InChI=1S/C23H38ClNO5/c1-16(14-19(24)22(29)30-6)13-17(2)20(27)15-18(26)10-12-25-21(28)9-7-8-11-23(3,4)5/h8,11,14,16-18,26H,7,9-10,12-13,15H2,1-6H3,(H,25,28)/b11-8+,19-14+/t16-,17-,18-/m1/s1

InChIKey

RNVBNBYEXNQQKQ-FDSZPAITSA-N

Compound name

methyl (E,4R,6R,9R)-2-chloro-11-[[(E)-6,6-dimethylhept-4-enoyl]amino]-9-hydroxy-4,6-dimethyl-7-oxoundec-2-enoate

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]+	444.25115	207.8
[M+Na]+	466.23309	219.3
[M-H]-	442.23659	212.3
[M+NH4]+	461.27769	218.6
[M+K]+	482.20703	217.5
[M+H-H2O]+	426.24113	204.7
[M+HCOO]-	488.24207	207.2
[M+CH3COO]-	502.25772	232.3
[M+Na-2H]-	464.21854	201.6
[M]+	443.24332	209.3
[M]-	443.24442	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.25115

207.8

[M+Na]+

466.23309

219.3

[M-H]-

442.23659

212.3

[M+NH4]+

461.27769

218.6

[M+K]+

482.20703

217.5

[M+H-H2O]+

426.24113

204.7

[M+HCOO]-

488.24207

207.2

[M+CH3COO]-

502.25772

232.3

[M+Na-2H]-

464.21854

201.6

[M]+

443.24332

209.3

[M]-

443.24442

209.3

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

Luquilloamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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