PubChemLite - Gymnodimine a (C32H45NO4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]2CC[C@@H](/C(=C/[C@H]3C(=C(CC[C@@]34CCCN=C4CC/C=C(/[C@@H]1O2)\C)[C@@H]5C=C(C(=O)O5)C)C)/C)O

InChI

InChI=1S/C32H45NO4/c1-19-8-6-9-29-32(13-7-15-33-29)14-12-25(28-18-22(4)31(35)37-28)23(5)26(32)17-20(2)27(34)11-10-24-16-21(3)30(19)36-24/h8,17-18,21,24,26-28,30,34H,6-7,9-16H2,1-5H3/b19-8+,20-17+/t21-,24-,26+,27+,28+,30+,32+/m1/s1

InChIKey

DVXZVCNEGRKLMW-RPGUUIFVSA-N

Compound name

(2S)-2-[(1R,2E,11R,16S,17E,19S,22R,24R)-19-hydroxy-2,15,18,24-tetramethyl-25-oxa-7-azatetracyclo[20.2.1.06,11.011,16]pentacosa-2,6,14,17-tetraen-14-yl]-4-methyl-2H-furan-5-one

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]+	508.34215	224.7
[M+Na]+	530.32409	228.6
[M-H]-	506.32759	229.9
[M+NH4]+	525.36869	232.8
[M+K]+	546.29803	225.4
[M+H-H2O]+	490.33213	221.7
[M+HCOO]-	552.33307	228.1
[M+CH3COO]-	566.34872	229.5
[M+Na-2H]-	528.30954	215.1
[M]+	507.33432	218.9
[M]-	507.33542	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.34215

224.7

[M+Na]+

530.32409

228.6

[M-H]-

506.32759

229.9

[M+NH4]+

525.36869

232.8

[M+K]+

546.29803

225.4

[M+H-H2O]+

490.33213

221.7

[M+HCOO]-

552.33307

228.1

[M+CH3COO]-

566.34872

229.5

[M+Na-2H]-

528.30954

215.1

[M]+

507.33432

218.9

[M]-

507.33542

218.9

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

Gymnodimine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe