15-acetoxydustain (C31H52O4)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]1CC[C@@]2(C3CCC4[C@]5(CC[C@@H](C5C[C@@H]([C@]4(C3CCC2C1(C)C)C)O)C(C)(C)O)C)C

InChI

InChI=1S/C31H52O4/c1-18(32)35-26-14-16-29(6)20-9-12-24-30(7)15-13-19(28(4,5)34)22(30)17-25(33)31(24,8)21(20)10-11-23(29)27(26,2)3/h19-26,33-34H,9-17H2,1-8H3/t19-,20?,21?,22?,23?,24?,25-,26-,29+,30-,31-/m0/s1

InChIKey

FUOPSCXUVMHBRW-AVXGLBQASA-N

Compound name

[(3S,5S,5aS,9S,11aR,13bS)-5-hydroxy-3-(2-hydroxypropan-2-yl)-5a,8,8,11a,13b-pentamethyl-2,3,3a,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydro-1H-cyclopenta[a]chrysen-9-yl] acetate

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]+	489.393846	224.1
[M+Na]+	511.375788	226.8
[M-H]-	487.379294	224.4
[M+NH4]+	506.420393	243.6
[M+K]+	527.349728	221.0
[M+H-H2O]+	471.383830	218.5
[M+HCOO]-	533.384771	220.2
[M+CH3COO]-	547.400421	241.8
[M+Na-2H]-	509.361236	220.4
[M]+	488.38602142	217.3
[M]-	488.38711858	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.393846

224.1

[M+Na]+

511.375788

226.8

[M-H]-

487.379294

224.4

[M+NH4]+

506.420393

243.6

[M+K]+

527.349728

221.0

[M+H-H2O]+

471.383830

218.5

[M+HCOO]-

533.384771

220.2

[M+CH3COO]-

547.400421

241.8

[M+Na-2H]-

509.361236

220.4

[M]+

488.38602142

217.3

[M]-

488.38711858

217.3

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

15-acetoxydustain

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe