PubChemLite - Chembl389014 (C29H41NO3S)

Structural Information

Molecular Formula

SMILES

C[C@H](CCS(=N)(=O)C1=CC=CC=C1)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

InChI

InChI=1S/C29H41NO3S/c1-20(15-17-34(30,33)25-9-5-4-6-10-25)26-13-14-27-22(8-7-16-29(26,27)3)11-12-23-18-24(31)19-28(32)21(23)2/h4-6,9-12,20,24,26-28,30-32H,2,7-8,13-19H2,1,3H3/b22-11+,23-12-/t20-,24-,26-,27+,28+,29-,34?/m1/s1

InChIKey

FANCTJAFZSYTIS-IQUVVAJASA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-4-(phenylsulfonimidoyl)butan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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]+	484.28798	218.5
[M+Na]+	506.26992	218.9
[M-H]-	482.27342	223.1
[M+NH4]+	501.31452	229.2
[M+K]+	522.24386	210.7
[M+H-H2O]+	466.27796	212.3
[M+HCOO]-	528.27890	221.5
[M+CH3COO]-	542.29455	235.1
[M+Na-2H]-	504.25537	212.2
[M]+	483.28015	210.3
[M]-	483.28125	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.28798

218.5

[M+Na]+

506.26992

218.9

[M-H]-

482.27342

223.1

[M+NH4]+

501.31452

229.2

[M+K]+

522.24386

210.7

[M+H-H2O]+

466.27796

212.3

[M+HCOO]-

528.27890

221.5

[M+CH3COO]-

542.29455

235.1

[M+Na-2H]-

504.25537

212.2

[M]+

483.28015

210.3

[M]-

483.28125

210.3

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

Chembl389014

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe