PubChemLite - 3-(n-adipoylimino)olean-12-en-28-oic acid methyl ester (C37H57NO6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC/C(=N\OC(=O)CCCCC(=O)O)/C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C

InChI

InChI=1S/C37H57NO6/c1-32(2)19-21-37(31(42)43-8)22-20-35(6)24(25(37)23-32)13-14-27-34(5)17-16-28(33(3,4)26(34)15-18-36(27,35)7)38-44-30(41)12-10-9-11-29(39)40/h13,25-27H,9-12,14-23H2,1-8H3,(H,39,40)/b38-28+/t25?,26?,27?,34-,35+,36+,37-/m0/s1

InChIKey

DECUFQQOZGJNBZ-WGUGULNFSA-N

Compound name

6-[(E)-[(6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-ylidene]amino]oxy-6-oxohexanoic acid

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]+	612.42588	239.9
[M+Na]+	634.40782	241.3
[M-H]-	610.41132	240.7
[M+NH4]+	629.45242	256.1
[M+K]+	650.38176	238.5
[M+H-H2O]+	594.41586	230.6
[M+HCOO]-	656.41680	237.5
[M+CH3COO]-	670.43245	267.7
[M+Na-2H]-	632.39327	238.6
[M]+	611.41805	238.0
[M]-	611.41915	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

612.42588

239.9

[M+Na]+

634.40782

241.3

[M-H]-

610.41132

240.7

[M+NH4]+

629.45242

256.1

[M+K]+

650.38176

238.5

[M+H-H2O]+

594.41586

230.6

[M+HCOO]-

656.41680

237.5

[M+CH3COO]-

670.43245

267.7

[M+Na-2H]-

632.39327

238.6

[M]+

611.41805

238.0

[M]-

611.41915

238.0

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

3-(n-adipoylimino)olean-12-en-28-oic acid methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe