14186-98-2 (C27H37NO4)

Structural Information

Molecular Formula

SMILES

CC(C)CC[C@](C)([C@H]1C[C@@]23C=C[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)C)OC)O

InChI

InChI=1S/C27H37NO4/c1-16(2)8-9-24(3,30)19-15-25-10-11-27(19,31-5)23-26(25)12-13-28(4)20(25)14-17-6-7-18(29)22(32-23)21(17)26/h6-7,10-11,16,19-20,23,29-30H,8-9,12-15H2,1-5H3/t19-,20-,23-,24-,25-,26+,27-/m1/s1

InChIKey

RNJLBSYMAWEFGY-PMEKXCSPSA-N

Compound name

(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxy-5-methylhexan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-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]+	440.279526	206.1
[M+Na]+	462.261468	208.0
[M-H]-	438.264974	202.8
[M+NH4]+	457.306073	224.9
[M+K]+	478.235408	203.8
[M+H-H2O]+	422.269510	195.0
[M+HCOO]-	484.270451	201.1
[M+CH3COO]-	498.286101	210.0
[M+Na-2H]-	460.246916	211.0
[M]+	439.27170142	209.5
[M]-	439.27279858	209.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.279526

206.1

[M+Na]+

462.261468

208.0

[M-H]-

438.264974

202.8

[M+NH4]+

457.306073

224.9

[M+K]+

478.235408

203.8

[M+H-H2O]+

422.269510

195.0

[M+HCOO]-

484.270451

201.1

[M+CH3COO]-

498.286101

210.0

[M+Na-2H]-

460.246916

211.0

[M]+

439.27170142

209.5

[M]-

439.27279858

209.5

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

14186-98-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe