106460-50-8 (C24H38O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=C[C@H](CC[C@]34C)O)O)C

InChI

InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h12,14-19,21,25-26H,4-11,13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,21-,23-,24-/m1/s1

InChIKey

AJQRAPNIKHYNJX-APLJBLMKSA-N

Compound name

(4R)-4-[(3S,6R,8S,9S,10R,13R,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-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]+	391.284276	199.2
[M+Na]+	413.266218	201.6
[M-H]-	389.269724	198.8
[M+NH4]+	408.310823	217.2
[M+K]+	429.240158	195.9
[M+H-H2O]+	373.274260	194.4
[M+HCOO]-	435.275201	202.1
[M+CH3COO]-	449.290851	219.3
[M+Na-2H]-	411.251666	194.8
[M]+	390.27645142	192.2
[M]-	390.27754858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

391.284276

199.2

[M+Na]+

413.266218

201.6

[M-H]-

389.269724

198.8

[M+NH4]+

408.310823

217.2

[M+K]+

429.240158

195.9

[M+H-H2O]+

373.274260

194.4

[M+HCOO]-

435.275201

202.1

[M+CH3COO]-

449.290851

219.3

[M+Na-2H]-

411.251666

194.8

[M]+

390.27645142

192.2

[M]-

390.27754858

192.2

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

106460-50-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe