PubChemLite - 4-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid (C27H38O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)

InChIKey

GYRDSOABOBCYST-UHFFFAOYSA-N

Compound name

4-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[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]+	475.26903	207.0
[M+Na]+	497.25097	212.1
[M+NH4]+	492.29557	216.4
[M+K]+	513.22491	203.8
[M-H]-	473.25447	204.7
[M+Na-2H]-	495.23642	206.8
[M]+	474.26120	207.2
[M]-	474.26230	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.26903

207.0

[M+Na]+

497.25097

212.1

[M+NH4]+

492.29557

216.4

[M+K]+

513.22491

203.8

[M-H]-

473.25447

204.7

[M+Na-2H]-

495.23642

206.8

[M]+

474.26120

207.2

[M]-

474.26230

207.2

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

4-(7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe