PubChemLite - Kuguacin h (C30H44O5)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)CC(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3(C2C(=O)C=C4C3CCC(=O)C4(C)C)C=O)C)C

InChI

InChI=1S/C30H44O5/c1-18(14-19(32)16-26(2,3)35)20-10-11-29(7)25-23(33)15-22-21(8-9-24(34)27(22,4)5)30(25,17-31)13-12-28(20,29)6/h15,17-18,20-21,25,35H,8-14,16H2,1-7H3/t18-,20-,21?,25?,28-,29+,30-/m1/s1

InChIKey

WNMQUAQQKAOULJ-HBLDFKIDSA-N

Compound name

(9R,13R,14S,17R)-17-[(2R)-6-hydroxy-6-methyl-4-oxoheptan-2-yl]-4,4,13,14-tetramethyl-3,7-dioxo-2,8,10,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-9-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]+	485.32616	215.2
[M+Na]+	507.30810	219.9
[M-H]-	483.31160	217.2
[M+NH4]+	502.35270	234.6
[M+K]+	523.28204	215.1
[M+H-H2O]+	467.31614	211.5
[M+HCOO]-	529.31708	218.1
[M+CH3COO]-	543.33273	242.1
[M+Na-2H]-	505.29355	213.8
[M]+	484.31833	214.4
[M]-	484.31943	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.32616

215.2

[M+Na]+

507.30810

219.9

[M-H]-

483.31160

217.2

[M+NH4]+

502.35270

234.6

[M+K]+

523.28204

215.1

[M+H-H2O]+

467.31614

211.5

[M+HCOO]-

529.31708

218.1

[M+CH3COO]-

543.33273

242.1

[M+Na-2H]-

505.29355

213.8

[M]+

484.31833

214.4

[M]-

484.31943

214.4

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

Kuguacin h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe