PubChemLite - Penduline (C37H40N2O6)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC(=CC=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

InChI

InChI=1S/C37H40N2O6/c1-38-13-11-24-19-32(41-3)33-21-27(24)28(38)16-22-7-6-8-26(15-22)44-31-18-23(9-10-30(31)40)17-29-35-25(12-14-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-10,15,18-21,28-29,40H,11-14,16-17H2,1-5H3/t28-,29-/m0/s1

InChIKey

LKECRKCAEKJIGY-VMPREFPWSA-N

Compound name

(1S,15S)-21,22,26-trimethoxy-16,31-dimethyl-8,24-dioxa-16,31-diazaheptacyclo[23.6.2.13,7.19,13.115,19.028,32.023,34]hexatriaconta-3(36),4,6,9,11,13(35),19,21,23(34),25,27,32-dodecaen-10-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]+	609.29592	249.4
[M+Na]+	631.27786	265.2
[M+NH4]+	626.32246	256.2
[M+K]+	647.25180	255.2
[M-H]-	607.28136	255.3
[M+Na-2H]-	629.26331	245.6
[M]+	608.28809	253.5
[M]-	608.28919	253.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.29592

249.4

[M+Na]+

631.27786

265.2

[M+NH4]+

626.32246

256.2

[M+K]+

647.25180

255.2

[M-H]-

607.28136

255.3

[M+Na-2H]-

629.26331

245.6

[M]+

608.28809

253.5

[M]-

608.28919

253.5

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

Penduline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe