PubChemLite - 97203-04-8 (C29H39NO3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=C)[C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC

InChI

InChI=1S/C29H39NO3/c1-17(26(2,3)4)20-15-27-10-11-29(20,32-5)25-28(27)12-13-30(16-18-6-7-18)22(27)14-19-8-9-21(31)24(33-25)23(19)28/h8-9,18,20,22,25,31H,1,6-7,10-16H2,2-5H3/t20-,22-,25-,27-,28+,29-/m1/s1

InChIKey

LONIMXCUBDTSNU-MHZLKSCOSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(3,3-dimethylbut-1-en-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-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]+	450.30028	202.8
[M+Na]+	472.28222	205.4
[M-H]-	448.28572	202.9
[M+NH4]+	467.32682	216.5
[M+K]+	488.25616	200.9
[M+H-H2O]+	432.29026	191.6
[M+HCOO]-	494.29120	195.9
[M+CH3COO]-	508.30685	206.4
[M+Na-2H]-	470.26767	205.4
[M]+	449.29245	205.9
[M]-	449.29355	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.30028

202.8

[M+Na]+

472.28222

205.4

[M-H]-

448.28572

202.9

[M+NH4]+

467.32682

216.5

[M+K]+

488.25616

200.9

[M+H-H2O]+

432.29026

191.6

[M+HCOO]-

494.29120

195.9

[M+CH3COO]-

508.30685

206.4

[M+Na-2H]-

470.26767

205.4

[M]+

449.29245

205.9

[M]-

449.29355

205.9

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

97203-04-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe