PubChemLite - Kuguacin o (C30H42O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC(=O)C=C(C)C)[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/C30H42O4/c1-18(2)14-20(32)15-19(3)21-10-11-29(7)26-24(33)16-23-22(8-9-25(34)27(23,4)5)30(26,17-31)13-12-28(21,29)6/h14,16-17,19,21-22,26H,8-13,15H2,1-7H3/t19-,21-,22?,26?,28-,29+,30-/m1/s1

InChIKey

CBPWOYOGFQWLKF-BJLILWRPSA-N

Compound name

(9R,13R,14S,17R)-4,4,13,14-tetramethyl-17-[(2R)-6-methyl-4-oxohept-5-en-2-yl]-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]+	467.31560	210.3
[M+Na]+	489.29754	215.3
[M-H]-	465.30104	213.6
[M+NH4]+	484.34214	231.0
[M+K]+	505.27148	209.5
[M+H-H2O]+	449.30558	205.4
[M+HCOO]-	511.30652	215.3
[M+CH3COO]-	525.32217	241.2
[M+Na-2H]-	487.28299	205.8
[M]+	466.30777	208.4
[M]-	466.30887	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31560

210.3

[M+Na]+

489.29754

215.3

[M-H]-

465.30104

213.6

[M+NH4]+

484.34214

231.0

[M+K]+

505.27148

209.5

[M+H-H2O]+

449.30558

205.4

[M+HCOO]-

511.30652

215.3

[M+CH3COO]-

525.32217

241.2

[M+Na-2H]-

487.28299

205.8

[M]+

466.30777

208.4

[M]-

466.30887

208.4

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

Kuguacin o

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe