PubChemLite - Kuguacin j (C30H46O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-13-14-29(7)26-24(32)17-23-22(11-12-25(33)27(23,4)5)30(26,18-31)16-15-28(21,29)6/h8-9,17-18,20-22,24-26,32-33H,1,10-16H2,2-7H3/b9-8+/t20-,21-,22-,24+,25+,26+,28-,29+,30-/m1/s1

InChIKey

JWZXELQQTJCVII-KPBOVSLYSA-N

Compound name

(3S,7S,8S,9R,10R,13R,14S,17R)-3,7-dihydroxy-4,4,13,14-tetramethyl-17-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-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]+	455.35198	213.8
[M+Na]+	477.33392	218.1
[M-H]-	453.33742	214.5
[M+NH4]+	472.37852	234.1
[M+K]+	493.30786	210.5
[M+H-H2O]+	437.34196	209.1
[M+HCOO]-	499.34290	216.3
[M+CH3COO]-	513.35855	235.3
[M+Na-2H]-	475.31937	208.9
[M]+	454.34415	209.0
[M]-	454.34525	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

213.8

[M+Na]+

477.33392

218.1

[M-H]-

453.33742

214.5

[M+NH4]+

472.37852

234.1

[M+K]+

493.30786

210.5

[M+H-H2O]+

437.34196

209.1

[M+HCOO]-

499.34290

216.3

[M+CH3COO]-

513.35855

235.3

[M+Na-2H]-

475.31937

208.9

[M]+

454.34415

209.0

[M]-

454.34525

209.0

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

Kuguacin j

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe