PubChemLite - Chembl5289595 (C30H38N2O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@H](C2=CC(=C(C(=C12)OC)OC)C(=O)OC)[C@@H](C)CCC=C(C)C)OC(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C30H38N2O8/c1-17(2)9-8-10-18(3)25-22-16-23(29(33)39-7)27(37-5)28(38-6)26(22)19(4)15-24(25)40-30(34)31-20-11-13-21(14-12-20)32(35)36/h9,11-14,16,18-19,24-25H,8,10,15H2,1-7H3,(H,31,34)/t18-,19+,24+,25-/m0/s1

InChIKey

SLVZAPKMAIZQNO-MKTUGGFXSA-N

Compound name

methyl (5R,7R,8S)-3,4-dimethoxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-7-[(4-nitrophenyl)carbamoyloxy]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

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]+	555.27008	234.9
[M+Na]+	577.25202	235.1
[M-H]-	553.25552	240.6
[M+NH4]+	572.29662	238.8
[M+K]+	593.22596	230.0
[M+H-H2O]+	537.26006	229.3
[M+HCOO]-	599.26100	249.5
[M+CH3COO]-	613.27665	253.2
[M+Na-2H]-	575.23747	230.2
[M]+	554.26225	239.1
[M]-	554.26335	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.27008

234.9

[M+Na]+

577.25202

235.1

[M-H]-

553.25552

240.6

[M+NH4]+

572.29662

238.8

[M+K]+

593.22596

230.0

[M+H-H2O]+

537.26006

229.3

[M+HCOO]-

599.26100

249.5

[M+CH3COO]-

613.27665

253.2

[M+Na-2H]-

575.23747

230.2

[M]+

554.26225

239.1

[M]-

554.26335

239.1

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

Chembl5289595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe