PubChemLite - 3-(n-adipoylimino)olean-12-en-28-oic acid (C36H55NO6)

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)O)C)C)(C)C

InChI

InChI=1S/C36H55NO6/c1-31(2)18-20-36(30(41)42)21-19-34(6)23(24(36)22-31)12-13-26-33(5)16-15-27(32(3,4)25(33)14-17-35(26,34)7)37-43-29(40)11-9-8-10-28(38)39/h12,24-26H,8-11,13-22H2,1-7H3,(H,38,39)(H,41,42)/b37-27+/t24?,25?,26?,33-,34+,35+,36-/m0/s1

InChIKey

BNMOGBUSPITACP-SQBHHKDXSA-N

Compound name

(4aS,6aS,6bR,10E,12aR)-10-(5-carboxypentanoyloxyimino)-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic 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]+	598.41023	237.3
[M+Na]+	620.39217	238.8
[M-H]-	596.39567	237.1
[M+NH4]+	615.43677	253.4
[M+K]+	636.36611	235.6
[M+H-H2O]+	580.40021	228.8
[M+HCOO]-	642.40115	233.8
[M+CH3COO]-	656.41680	263.9
[M+Na-2H]-	618.37762	236.2
[M]+	597.40240	233.8
[M]-	597.40350	233.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.41023

237.3

[M+Na]+

620.39217

238.8

[M-H]-

596.39567

237.1

[M+NH4]+

615.43677

253.4

[M+K]+

636.36611

235.6

[M+H-H2O]+

580.40021

228.8

[M+HCOO]-

642.40115

233.8

[M+CH3COO]-

656.41680

263.9

[M+Na-2H]-

618.37762

236.2

[M]+

597.40240

233.8

[M]-

597.40350

233.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe