PubChemLite - Methylantcinate a (C30H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CCC3=C([C@]2(CCC1=O)C)C(=O)C[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C(=O)OC)C

InChI

InChI=1S/C30H44O4/c1-17(19(3)28(33)34-7)8-9-18(2)22-12-13-24-21-10-11-23-20(4)25(31)14-15-29(23,5)27(21)26(32)16-30(22,24)6/h18-20,22-24H,1,8-16H2,2-7H3/t18-,19?,20+,22-,23+,24+,29+,30-/m1/s1

InChIKey

JVQOVXPSHOWVQH-ZSGULCPNSA-N

Compound name

methyl (6R)-2-methyl-3-methylidene-6-[(4S,5S,10S,13R,14R,17R)-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanoate

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]+	469.33125	216.9
[M+Na]+	491.31319	218.7
[M-H]-	467.31669	219.5
[M+NH4]+	486.35779	233.4
[M+K]+	507.28713	213.8
[M+H-H2O]+	451.32123	211.4
[M+HCOO]-	513.32217	220.6
[M+CH3COO]-	527.33782	243.6
[M+Na-2H]-	489.29864	208.2
[M]+	468.32342	213.8
[M]-	468.32452	213.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.33125

216.9

[M+Na]+

491.31319

218.7

[M-H]-

467.31669

219.5

[M+NH4]+

486.35779

233.4

[M+K]+

507.28713

213.8

[M+H-H2O]+

451.32123

211.4

[M+HCOO]-

513.32217

220.6

[M+CH3COO]-

527.33782

243.6

[M+Na-2H]-

489.29864

208.2

[M]+

468.32342

213.8

[M]-

468.32452

213.8

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

Methylantcinate a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe