PubChemLite - Nsc624745 (C27H41NO7)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2C(C5(C31)C6(CC(C7CC4C6C7OC)OC)OCO5)OC(=O)C)OC)C

InChI

InChI=1S/C27H41NO7/c1-7-28-12-24(3)9-8-18(31-5)26-16-10-15-17(30-4)11-25(19(16)20(15)32-6)27(23(26)28,34-13-33-25)22(21(24)26)35-14(2)29/h15-23H,7-13H2,1-6H3

InChIKey

OWWYREKLGMILGW-UHFFFAOYSA-N

Compound name

(14-ethyl-4,6,19-trimethoxy-16-methyl-9,11-dioxa-14-azaheptacyclo[10.7.2.12,5.01,13.03,8.08,12.016,20]docosan-21-yl) acetate

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]+	492.29558	204.5
[M+Na]+	514.27752	208.1
[M-H]-	490.28102	208.3
[M+NH4]+	509.32212	225.5
[M+K]+	530.25146	206.1
[M+H-H2O]+	474.28556	198.1
[M+HCOO]-	536.28650	203.6
[M+CH3COO]-	550.30215	210.8
[M+Na-2H]-	512.26297	202.0
[M]+	491.28775	209.7
[M]-	491.28885	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.29558

204.5

[M+Na]+

514.27752

208.1

[M-H]-

490.28102

208.3

[M+NH4]+

509.32212

225.5

[M+K]+

530.25146

206.1

[M+H-H2O]+

474.28556

198.1

[M+HCOO]-

536.28650

203.6

[M+CH3COO]-

550.30215

210.8

[M+Na-2H]-

512.26297

202.0

[M]+

491.28775

209.7

[M]-

491.28885

209.7

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

Nsc624745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe