PubChemLite - Argentatine a (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC34C[C@@]35CCC(=O)C(C5CCC4[C@@]1(CC([C@@H]2C6(CCC(O6)C(C)(C)O)C)O)C)(C)C

InChI

InChI=1S/C30H48O4/c1-24(2)19-8-9-20-27(6)16-18(31)23(28(7)12-11-22(34-28)25(3,4)33)26(27,5)14-15-30(20)17-29(19,30)13-10-21(24)32/h18-20,22-23,31,33H,8-17H2,1-7H3/t18?,19?,20?,22?,23-,26+,27-,28?,29+,30?/m0/s1

InChIKey

RBRKRLQNZMJOLD-KSUIXSNJSA-N

Compound name

(3R,12S,15R,16R)-14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-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]+	473.36254	206.0
[M+Na]+	495.34448	212.5
[M-H]-	471.34798	212.8
[M+NH4]+	490.38908	224.4
[M+K]+	511.31842	210.6
[M+H-H2O]+	455.35252	204.0
[M+HCOO]-	517.35346	203.9
[M+CH3COO]-	531.36911	212.5
[M+Na-2H]-	493.32993	206.2
[M]+	472.35471	206.2
[M]-	472.35581	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

206.0

[M+Na]+

495.34448

212.5

[M-H]-

471.34798

212.8

[M+NH4]+

490.38908

224.4

[M+K]+

511.31842

210.6

[M+H-H2O]+

455.35252

204.0

[M+HCOO]-

517.35346

203.9

[M+CH3COO]-

531.36911

212.5

[M+Na-2H]-

493.32993

206.2

[M]+

472.35471

206.2

[M]-

472.35581

206.2

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

Argentatine a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe