Ns00052778 (C31H48O5)

Structural Information

Molecular Formula

SMILES

CC1CCCC2(C1CCC3(C2C(CC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)O)C)C

InChI

InChI=1S/C31H48O5/c1-18(2)10-8-12-21(28(34)35)26-23-16-24(33)27-29(5)14-9-11-19(3)22(29)13-15-30(27,6)31(23,7)17-25(26)36-20(4)32/h10,19,22-25,27,33H,8-9,11-17H2,1-7H3,(H,34,35)

InChIKey

LZZUBYRACGDTGF-UHFFFAOYSA-N

Compound name

2-(16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic 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]+	501.357476	224.3
[M+Na]+	523.339418	225.3
[M-H]-	499.342924	223.8
[M+NH4]+	518.384023	240.2
[M+K]+	539.313358	219.9
[M+H-H2O]+	483.347460	220.6
[M+HCOO]-	545.348401	223.3
[M+CH3COO]-	559.364051	243.3
[M+Na-2H]-	521.324866	215.6
[M]+	500.34965142	218.8
[M]-	500.35074858	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.357476

224.3

[M+Na]+

523.339418

225.3

[M-H]-

499.342924

223.8

[M+NH4]+

518.384023

240.2

[M+K]+

539.313358

219.9

[M+H-H2O]+

483.347460

220.6

[M+HCOO]-

545.348401

223.3

[M+CH3COO]-

559.364051

243.3

[M+Na-2H]-

521.324866

215.6

[M]+

500.34965142

218.8

[M]-

500.35074858

218.8

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

Ns00052778

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe