PubChemLite - Lancifoicacid a (C30H48O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(C)(C)O)C)C

InChI

InChI=1S/C30H48O5/c1-19(8-7-9-20(2)25(33)34)21-12-14-28(6)23-11-10-22(26(3,4)35)29(15-13-24(31)32)18-30(23,29)17-16-27(21,28)5/h9,19,21-23,35H,7-8,10-18H2,1-6H3,(H,31,32)(H,33,34)/b20-9-/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1

InChIKey

YLZNPKONASUZEQ-RRKDZSPHSA-N

Compound name

(Z,6R)-6-[(1S,4R,5R,8S,9S,12R,13R)-13-(2-carboxyethyl)-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]-2-methylhept-2-enoic 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]+	489.35748	217.3
[M+Na]+	511.33942	219.4
[M-H]-	487.34292	217.0
[M+NH4]+	506.38402	229.5
[M+K]+	527.31336	216.1
[M+H-H2O]+	471.34746	217.2
[M+HCOO]-	533.34840	215.8
[M+CH3COO]-	547.36405	237.9
[M+Na-2H]-	509.32487	214.4
[M]+	488.34965	218.7
[M]-	488.35075	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.35748

217.3

[M+Na]+

511.33942

219.4

[M-H]-

487.34292

217.0

[M+NH4]+

506.38402

229.5

[M+K]+

527.31336

216.1

[M+H-H2O]+

471.34746

217.2

[M+HCOO]-

533.34840

215.8

[M+CH3COO]-

547.36405

237.9

[M+Na-2H]-

509.32487

214.4

[M]+

488.34965

218.7

[M]-

488.35075

218.7

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

Lancifoicacid a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe