Refchem:1085727 (C30H48O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3C2=CCC4[C@@]3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C30H48O3/c1-19(9-12-25(32)27(4,5)33)20-13-17-30(8)22-10-11-23-26(2,3)24(31)15-16-28(23,6)21(22)14-18-29(20,30)7/h10,14,19-20,23,25,32-33H,9,11-13,15-18H2,1-8H3/t19-,20-,23?,25+,28-,29-,30+/m1/s1

InChIKey

AAJIHHYEPHRIET-JNAHJFNHSA-N

Compound name

(10S,13R,14R,17R)-17-[(2R,5S)-5,6-dihydroxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one

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]+	457.367626	216.1
[M+Na]+	479.349568	220.1
[M-H]-	455.353074	217.0
[M+NH4]+	474.394173	236.3
[M+K]+	495.323508	214.5
[M+H-H2O]+	439.357610	211.7
[M+HCOO]-	501.358551	218.2
[M+CH3COO]-	515.374201	235.9
[M+Na-2H]-	477.335016	214.1
[M]+	456.35980142	213.4
[M]-	456.36089858	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.367626

216.1

[M+Na]+

479.349568

220.1

[M-H]-

455.353074

217.0

[M+NH4]+

474.394173

236.3

[M+K]+

495.323508

214.5

[M+H-H2O]+

439.357610

211.7

[M+HCOO]-

501.358551

218.2

[M+CH3COO]-

515.374201

235.9

[M+Na-2H]-

477.335016

214.1

[M]+

456.35980142

213.4

[M]-

456.36089858

213.4

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

Refchem:1085727

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe