PubChemLite - Cyclopamine (C27H41NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1

InChI

InChI=1S/C27H41NO2/c1-15-11-24-25(28-14-15)17(3)27(30-24)10-8-20-21-6-5-18-12-19(29)7-9-26(18,4)23(21)13-22(20)16(27)2/h5,15,17,19-21,23-25,28-29H,6-14H2,1-4H3/t15-,17+,19-,20-,21-,23-,24+,25-,26-,27-/m0/s1

InChIKey

QASFUMOKHFSJGL-LAFRSMQTSA-N

Compound name

(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-3',6',10,11b-tetramethylspiro[2,3,4,6,6a,6b,7,8,11,11a-decahydro-1H-benzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-ol

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]+	412.32100	206.7
[M+Na]+	434.30294	210.8
[M-H]-	410.30644	210.1
[M+NH4]+	429.34754	225.0
[M+K]+	450.27688	202.9
[M+H-H2O]+	394.31098	198.6
[M+HCOO]-	456.31192	206.8
[M+CH3COO]-	470.32757	212.1
[M+Na-2H]-	432.28839	199.8
[M]+	411.31317	196.4
[M]-	411.31427	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.32100

206.7

[M+Na]+

434.30294

210.8

[M-H]-

410.30644

210.1

[M+NH4]+

429.34754

225.0

[M+K]+

450.27688

202.9

[M+H-H2O]+

394.31098

198.6

[M+HCOO]-

456.31192

206.8

[M+CH3COO]-

470.32757

212.1

[M+Na-2H]-

432.28839

199.8

[M]+

411.31317

196.4

[M]-

411.31427

196.4

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

Cyclopamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe