PubChemLite - Dtxsid90966005 (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@]1(CCC23COC4([C@@H]2C1)CC[C@@H]5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O)C)C=O

InChI

InChI=1S/C30H48O4/c1-24(2)19-7-11-27(5)20(26(19,4)10-9-22(24)32)8-12-30-21-15-25(3,17-31)13-14-29(21,18-34-30)23(33)16-28(27,30)6/h17,19-23,32-33H,7-16,18H2,1-6H3/t19?,20-,21-,22+,23-,25-,26+,27-,28+,29?,30?/m1/s1

InChIKey

UBWMMEPLQFWYCH-QCTWHCQFSA-N

Compound name

(2R,4S,5R,10S,13R,14R,18R,20R)-2,10-dihydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde

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	210.9
[M+Na]+	495.34448	216.7
[M-H]-	471.34798	214.1
[M+NH4]+	490.38908	234.7
[M+K]+	511.31842	210.8
[M+H-H2O]+	455.35252	200.4
[M+HCOO]-	517.35346	207.3
[M+CH3COO]-	531.36911	215.9
[M+Na-2H]-	493.32993	211.0
[M]+	472.35471	204.6
[M]-	472.35581	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

210.9

[M+Na]+

495.34448

216.7

[M-H]-

471.34798

214.1

[M+NH4]+

490.38908

234.7

[M+K]+

511.31842

210.8

[M+H-H2O]+

455.35252

200.4

[M+HCOO]-

517.35346

207.3

[M+CH3COO]-

531.36911

215.9

[M+Na-2H]-

493.32993

211.0

[M]+

472.35471

204.6

[M]-

472.35581

204.6

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

Dtxsid90966005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe