PubChemLite - 1260-04-4 (C29H44O6)

Structural Information

Molecular Formula

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CCC4=C2CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C

InChI

InChI=1S/C29H44O6/c1-25(2)12-13-29(24(34)35)11-8-17-16(18(29)14-25)6-7-20-26(17,3)10-9-21-27(20,4)15-19(30)22(31)28(21,5)23(32)33/h18-22,30-31H,6-15H2,1-5H3,(H,32,33)(H,34,35)/t18-,19-,20-,21+,22-,26-,27+,28-,29+/m0/s1

InChIKey

VZRKWGPIZJDNHC-LUNVCWBOSA-N

Compound name

(2S,3R,4S,4aR,6aR,8aS,12aS,14aR,14bR)-2,3-dihydroxy-4,6a,11,11,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,12,12a,13,14,14a-tetradecahydro-1H-picene-4,8a-dicarboxylic 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]+	489.32106	215.2
[M+Na]+	511.30300	220.0
[M+NH4]+	506.34760	227.5
[M+K]+	527.27694	207.1
[M-H]-	487.30650	214.7
[M+Na-2H]-	509.28845	216.4
[M]+	488.31323	216.1
[M]-	488.31433	216.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.32106

215.2

[M+Na]+

511.30300

220.0

[M+NH4]+

506.34760

227.5

[M+K]+

527.27694

207.1

[M-H]-

487.30650

214.7

[M+Na-2H]-

509.28845

216.4

[M]+

488.31323

216.1

[M]-

488.31433

216.1

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

1260-04-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe