PubChemLite - 4-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid (C27H36O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C

InChI

InChI=1S/C27H36O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-15,18H,7-13H2,1-6H3,(H,32,33)

InChIKey

GLUXWRYPXYKXKV-UHFFFAOYSA-N

Compound name

4-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid

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]+	457.25848	200.6
[M+Na]+	479.24042	208.1
[M-H]-	455.24392	203.7
[M+NH4]+	474.28502	221.5
[M+K]+	495.21436	203.4
[M+H-H2O]+	439.24846	197.3
[M+HCOO]-	501.24940	206.4
[M+CH3COO]-	515.26505	237.5
[M+Na-2H]-	477.22587	198.8
[M]+	456.25065	200.9
[M]-	456.25175	200.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.25848

200.6

[M+Na]+

479.24042

208.1

[M-H]-

455.24392

203.7

[M+NH4]+

474.28502

221.5

[M+K]+

495.21436

203.4

[M+H-H2O]+

439.24846

197.3

[M+HCOO]-

501.24940

206.4

[M+CH3COO]-

515.26505

237.5

[M+Na-2H]-

477.22587

198.8

[M]+

456.25065

200.9

[M]-

456.25175

200.9

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

4-(4,4,10,13,14-pentamethyl-3,7,11,15-tetraoxo-2,5,6,12,16,17-hexahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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