PubChemLite - Janthitrem e (C37H49NO6)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3C(=C[C@H]([C@H](O3)C(C)(C)O)O)[C@@]1(CC[C@@H]4[C@@]2(C5=C(C4)C6=CC7=C(C=C6N5)C8=CC(OC([C@H]8[C@@H]7O)(C)C)(C)C)C)O

InChI

InChI=1S/C37H49NO6/c1-32(2)17-23-19-15-25-20(14-21(19)29(40)28(23)34(5,6)44-32)22-13-18-9-12-37(42)24-16-26(39)31(33(3,4)41)43-27(24)10-11-35(37,7)36(18,8)30(22)38-25/h14-18,26-29,31,38-42H,9-13H2,1-8H3/t18-,26+,27-,28+,29+,31-,35+,36+,37+/m0/s1

InChIKey

TVRIMSLYKUNOPS-KYCQQYQOSA-N

Compound name

(2S,3R,6S,8S,9R,12S,15S,21S,22R)-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18,20(28),26,29-hexaene-9,12,21-triol

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]+	604.36328	243.0
[M+Na]+	626.34522	251.9
[M-H]-	602.34872	245.8
[M+NH4]+	621.38982	260.2
[M+K]+	642.31916	245.4
[M+H-H2O]+	586.35326	236.5
[M+HCOO]-	648.35420	235.5
[M+CH3COO]-	662.36985	246.7
[M+Na-2H]-	624.33067	240.6
[M]+	603.35545	244.2
[M]-	603.35655	244.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.36328

243.0

[M+Na]+

626.34522

251.9

[M-H]-

602.34872

245.8

[M+NH4]+

621.38982

260.2

[M+K]+

642.31916

245.4

[M+H-H2O]+

586.35326

236.5

[M+HCOO]-

648.35420

235.5

[M+CH3COO]-

662.36985

246.7

[M+Na-2H]-

624.33067

240.6

[M]+

603.35545

244.2

[M]-

603.35655

244.2

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

Janthitrem e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe