PubChemLite - Ecalcidene (C29H45NO3)

Structural Information

Molecular Formula

SMILES

C[C@@H](CCC(=O)N1CCCCC1)[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/C29H45NO3/c1-20(9-14-28(33)30-16-5-4-6-17-30)25-12-13-26-22(8-7-15-29(25,26)3)10-11-23-18-24(31)19-27(32)21(23)2/h10-11,20,24-27,31-32H,2,4-9,12-19H2,1,3H3/b22-10+,23-11-/t20-,24+,25+,26-,27-,29+/m0/s1

InChIKey

DXWZPQRKPXFQGC-QCUPEZPBSA-N

Compound name

(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-piperidin-1-ylpentan-1-one

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]+	456.34722	219.8
[M+Na]+	478.32916	224.6
[M+NH4]+	473.37376	226.2
[M+K]+	494.30310	218.0
[M-H]-	454.33266	221.7
[M+Na-2H]-	476.31461	218.7
[M]+	455.33939	220.5
[M]-	455.34049	220.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.34722

219.8

[M+Na]+

478.32916

224.6

[M+NH4]+

473.37376

226.2

[M+K]+

494.30310

218.0

[M-H]-

454.33266

221.7

[M+Na-2H]-

476.31461

218.7

[M]+

455.33939

220.5

[M]-

455.34049

220.5

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

Ecalcidene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe