Kuguacin a (C30H46O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H46O4/c1-19(9-8-13-26(2,3)34)20-12-14-29(7)25-23(32)17-22-21(10-11-24(33)27(22,4)5)30(25,18-31)16-15-28(20,29)6/h8,13,17-21,24-25,33-34H,9-12,14-16H2,1-7H3/b13-8+/t19-,20-,21-,24+,25+,28-,29+,30-/m1/s1

InChIKey

HJGYRKQQQWEVSH-XPWZOVIKSA-N

Compound name

(3S,8S,9R,10R,13R,14S,17R)-3-hydroxy-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,13,14-tetramethyl-7-oxo-1,2,3,8,10,11,12,15,16,17-decahydrocyclopenta[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]+	471.346876	216.5
[M+Na]+	493.328818	221.2
[M-H]-	469.332324	217.3
[M+NH4]+	488.373423	236.2
[M+K]+	509.302758	214.7
[M+H-H2O]+	453.336860	212.5
[M+HCOO]-	515.337801	218.6
[M+CH3COO]-	529.353451	237.0
[M+Na-2H]-	491.314266	214.9
[M]+	470.33905142	213.6
[M]-	470.34014858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.346876

216.5

[M+Na]+

493.328818

221.2

[M-H]-

469.332324

217.3

[M+NH4]+

488.373423

236.2

[M+K]+

509.302758

214.7

[M+H-H2O]+

453.336860

212.5

[M+HCOO]-

515.337801

218.6

[M+CH3COO]-

529.353451

237.0

[M+Na-2H]-

491.314266

214.9

[M]+

470.33905142

213.6

[M]-

470.34014858

213.6

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

Kuguacin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe