PubChemLite - Penitrem c (C37H44ClNO4)

Structural Information

Molecular Formula

SMILES

CC(=C)C1C(C=C2C(O1)CCC3(C2(CCC4C3(C5=C6C4OC(C7CC8C7C9=C6C(=CC(=C9CC8=C)Cl)N5)(C)C)C)O)C)O

InChI

InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3

InChIKey

BVVRIERIEDMORG-UHFFFAOYSA-N

Compound name

20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol

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]+	602.30318	256.6
[M+Na]+	624.28512	259.7
[M-H]-	600.28862	256.7
[M+NH4]+	619.32972	260.4
[M+K]+	640.25906	256.5
[M+H-H2O]+	584.29316	247.6
[M+HCOO]-	646.29410	248.5
[M+CH3COO]-	660.30975	253.0
[M+Na-2H]-	622.27057	244.7
[M]+	601.29535	258.4
[M]-	601.29645	258.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

602.30318

256.6

[M+Na]+

624.28512

259.7

[M-H]-

600.28862

256.7

[M+NH4]+

619.32972

260.4

[M+K]+

640.25906

256.5

[M+H-H2O]+

584.29316

247.6

[M+HCOO]-

646.29410

248.5

[M+CH3COO]-

660.30975

253.0

[M+Na-2H]-

622.27057

244.7

[M]+

601.29535

258.4

[M]-

601.29645

258.4

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

Penitrem c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe