PubChemLite - 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 (C37H49NO6)

Structural Information

Molecular Formula

SMILES

CC1(C=C2C(C(C3=C2C=C4C(=C3)C5=C(N4)C6(C(C5)CCC7(C6(CCC8C7=CC(C(O8)C(C)(C)O)O)C)O)C)O)C(O1)(C)C)C

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

InChIKey

TVRIMSLYKUNOPS-UHFFFAOYSA-N

Compound name

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	236.2
[M+Na]+	626.34522	243.2
[M+NH4]+	621.38982	248.9
[M+K]+	642.31916	235.4
[M-H]-	602.34872	238.8
[M+Na-2H]-	624.33067	234.1
[M]+	603.35545	238.7
[M]-	603.35655	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.36328

236.2

[M+Na]+

626.34522

243.2

[M+NH4]+

621.38982

248.9

[M+K]+

642.31916

235.4

[M-H]-

602.34872

238.8

[M+Na-2H]-

624.33067

234.1

[M]+

603.35545

238.7

[M]-

603.35655

238.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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