Arjunic acid (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)O)O)C

InChI

InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21-,22+,23+,27+,28-,29-,30+/m1/s1

InChIKey

XJMYUPJDAFKICJ-YZTGESMESA-N

Compound name

(1S,4aR,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-1,10,11-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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]+	489.357476	217.9
[M+Na]+	511.339418	223.7
[M-H]-	487.342924	216.7
[M+NH4]+	506.384023	238.2
[M+K]+	527.313358	218.5
[M+H-H2O]+	471.347460	210.8
[M+HCOO]-	533.348401	212.5
[M+CH3COO]-	547.364051	238.9
[M+Na-2H]-	509.324866	217.7
[M]+	488.34965142	211.4
[M]-	488.35074858	211.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.357476

217.9

[M+Na]+

511.339418

223.7

[M-H]-

487.342924

216.7

[M+NH4]+

506.384023

238.2

[M+K]+

527.313358

218.5

[M+H-H2O]+

471.347460

210.8

[M+HCOO]-

533.348401

212.5

[M+CH3COO]-

547.364051

238.9

[M+Na-2H]-

509.324866

217.7

[M]+

488.34965142

211.4

[M]-

488.35074858

211.4

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

Arjunic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe