PubChemLite - Kuguacin r (C30H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2C=C[C@]5(C3CC[C@@H](C5(C)C)O)O[C@@H]4O)C)C

InChI

InChI=1S/C30H48O4/c1-19(9-8-14-25(2,3)33)20-12-15-28(7)21-13-16-30-22(10-11-23(31)26(30,4)5)29(21,24(32)34-30)18-17-27(20,28)6/h8,13-14,16,19-24,31-33H,9-12,15,17-18H2,1-7H3/b14-8+/t19-,20-,21?,22?,23+,24+,27-,28+,29+,30-/m1/s1

InChIKey

PAZKUEDDPDHJSO-DMGUQEMBSA-N

Compound name

(1R,5S,8R,9R,12S,16S,19S)-8-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-ene-16,19-diol

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	216.3
[M+Na]+	495.34448	220.5
[M-H]-	471.34798	218.4
[M+NH4]+	490.38908	237.7
[M+K]+	511.31842	214.8
[M+H-H2O]+	455.35252	212.7
[M+HCOO]-	517.35346	215.9
[M+CH3COO]-	531.36911	234.1
[M+Na-2H]-	493.32993	215.2
[M]+	472.35471	213.3
[M]-	472.35581	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

216.3

[M+Na]+

495.34448

220.5

[M-H]-

471.34798

218.4

[M+NH4]+

490.38908

237.7

[M+K]+

511.31842

214.8

[M+H-H2O]+

455.35252

212.7

[M+HCOO]-

517.35346

215.9

[M+CH3COO]-

531.36911

234.1

[M+Na-2H]-

493.32993

215.2

[M]+

472.35471

213.3

[M]-

472.35581

213.3

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

Kuguacin r

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe