Ganolucidic acid c (C30H46O7)

Structural Information

Molecular Formula

SMILES

CC(CC(=O)CC(C)C(=O)O)C1CC(C2(C1(CC(=O)C3=C2CCC4C3(CCC(C4(C)CO)O)C)C)C)O

InChI

InChI=1S/C30H46O7/c1-16(11-18(32)12-17(2)26(36)37)20-13-24(35)30(6)19-7-8-22-27(3,10-9-23(34)28(22,4)15-31)25(19)21(33)14-29(20,30)5/h16-17,20,22-24,31,34-35H,7-15H2,1-6H3,(H,36,37)

InChIKey

FMQZBQQCIZBLHW-UHFFFAOYSA-N

Compound name

6-[3,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-11-oxo-1,2,3,5,6,7,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic 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]+	519.331616	222.5
[M+Na]+	541.313558	225.2
[M-H]-	517.317064	220.3
[M+NH4]+	536.358163	238.4
[M+K]+	557.287498	221.6
[M+H-H2O]+	501.321600	220.7
[M+HCOO]-	563.322541	220.4
[M+CH3COO]-	577.338191	244.2
[M+Na-2H]-	539.299006	217.0
[M]+	518.32379142	220.2
[M]-	518.32488858	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.331616

222.5

[M+Na]+

541.313558

225.2

[M-H]-

517.317064

220.3

[M+NH4]+

536.358163

238.4

[M+K]+

557.287498

221.6

[M+H-H2O]+

501.321600

220.7

[M+HCOO]-

563.322541

220.4

[M+CH3COO]-

577.338191

244.2

[M+Na-2H]-

539.299006

217.0

[M]+

518.32379142

220.2

[M]-

518.32488858

220.2

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

Ganolucidic acid c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe