PubChemLite - Nsc701777 (C22H27NO4)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)NC2=C1C3=C(C=CC(O3)(C)C)C4=C2[C@H]([C@@H]([C@H](O4)C)C)O

InChI

InChI=1S/C22H27NO4/c1-6-7-13-10-15(24)23-18-16(13)21-14(8-9-22(4,5)27-21)20-17(18)19(25)11(2)12(3)26-20/h8-12,19,25H,6-7H2,1-5H3,(H,23,24)/t11-,12-,19+/m1/s1

InChIKey

PFVFVBTTWUUBTC-CLUVUEOHSA-N

Compound name

(10R,11S,12S)-12-hydroxy-4,4,10,11-tetramethyl-18-propyl-3,9-dioxa-15-azatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),5,8(13),17-pentaen-16-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]+	370.20128	191.8
[M+Na]+	392.18322	202.1
[M-H]-	368.18672	195.8
[M+NH4]+	387.22782	204.9
[M+K]+	408.15716	198.3
[M+H-H2O]+	352.19126	183.3
[M+HCOO]-	414.19220	201.0
[M+CH3COO]-	428.20785	201.2
[M+Na-2H]-	390.16867	194.9
[M]+	369.19345	194.7
[M]-	369.19455	194.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.20128

191.8

[M+Na]+

392.18322

202.1

[M-H]-

368.18672

195.8

[M+NH4]+

387.22782

204.9

[M+K]+

408.15716

198.3

[M+H-H2O]+

352.19126

183.3

[M+HCOO]-

414.19220

201.0

[M+CH3COO]-

428.20785

201.2

[M+Na-2H]-

390.16867

194.9

[M]+

369.19345

194.7

[M]-

369.19455

194.7

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

Nsc701777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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