PubChemLite - 3beta-hydroxylissoclimide (C20H30ClNO5)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@@H](C([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)O)Cl

InChI

InChI=1S/C20H30ClNO5/c1-9-11(6-14(24)10-5-16(25)22-18(10)27)20(4)8-12(21)17(26)19(2,3)15(20)7-13(9)23/h10-15,17,23-24,26H,1,5-8H2,2-4H3,(H,22,25,27)/t10-,11+,12-,13+,14+,15+,17+,20-/m1/s1

InChIKey

UACZEBODXTXUMI-VVHTYQJQSA-N

Compound name

(3R)-3-[(1S)-2-[(1R,3S,4aR,6R,7R,8aS)-7-chloro-3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]pyrrolidine-2,5-dione

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]+	400.18852	191.6
[M+Na]+	422.17046	198.2
[M-H]-	398.17396	192.0
[M+NH4]+	417.21506	207.1
[M+K]+	438.14440	191.5
[M+H-H2O]+	382.17850	189.2
[M+HCOO]-	444.17944	192.9
[M+CH3COO]-	458.19509	216.1
[M+Na-2H]-	420.15591	185.7
[M]+	399.18069	186.6
[M]-	399.18179	186.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.18852

191.6

[M+Na]+

422.17046

198.2

[M-H]-

398.17396

192.0

[M+NH4]+

417.21506

207.1

[M+K]+

438.14440

191.5

[M+H-H2O]+

382.17850

189.2

[M+HCOO]-

444.17944

192.9

[M+CH3COO]-

458.19509

216.1

[M+Na-2H]-

420.15591

185.7

[M]+

399.18069

186.6

[M]-

399.18179

186.6

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

3beta-hydroxylissoclimide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe