4356-32-5 (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)OC

InChI

InChI=1S/C30H48O4/c1-18(31)19-10-15-30(25(33)34-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,28)6/h19-24,32H,8-17H2,1-7H3/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

InChIKey

ZHIVKEAQDLRABF-FZFNOLFKSA-N

Compound name

methyl (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-acetyl-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate

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]+	473.362536	217.1
[M+Na]+	495.344478	220.9
[M-H]-	471.347984	218.9
[M+NH4]+	490.389083	239.3
[M+K]+	511.318418	215.1
[M+H-H2O]+	455.352520	210.2
[M+HCOO]-	517.353461	216.0
[M+CH3COO]-	531.369111	239.2
[M+Na-2H]-	493.329926	213.2
[M]+	472.35471142	211.0
[M]-	472.35580858	211.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.362536

217.1

[M+Na]+

495.344478

220.9

[M-H]-

471.347984

218.9

[M+NH4]+

490.389083

239.3

[M+K]+

511.318418

215.1

[M+H-H2O]+

455.352520

210.2

[M+HCOO]-

517.353461

216.0

[M+CH3COO]-

531.369111

239.2

[M+Na-2H]-

493.329926

213.2

[M]+

472.35471142

211.0

[M]-

472.35580858

211.0

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

4356-32-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe