PubChemLite - Chembl513407 (C32H48O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC=C4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C

InChI

InChI=1S/C32H48O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9-10,19-20,24-26H,11-18H2,1-8H3,(H,34,35)/t19-,20+,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1

InChIKey

OEMFBCQMOLVLCR-YYLQXJDASA-N

Compound name

(3R,4R,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-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]+	497.36254	219.7
[M+Na]+	519.34448	224.3
[M-H]-	495.34798	221.7
[M+NH4]+	514.38908	239.3
[M+K]+	535.31842	219.4
[M+H-H2O]+	479.35252	210.2
[M+HCOO]-	541.35346	218.4
[M+CH3COO]-	555.36911	246.0
[M+Na-2H]-	517.32993	217.8
[M]+	496.35471	215.2
[M]-	496.35581	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.36254

219.7

[M+Na]+

519.34448

224.3

[M-H]-

495.34798

221.7

[M+NH4]+

514.38908

239.3

[M+K]+

535.31842

219.4

[M+H-H2O]+

479.35252

210.2

[M+HCOO]-

541.35346

218.4

[M+CH3COO]-

555.36911

246.0

[M+Na-2H]-

517.32993

217.8

[M]+

496.35471

215.2

[M]-

496.35581

215.2

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

Chembl513407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe