PubChemLite - Amauromine (C32H36N4O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C=C)[C@@]12C[C@H]3C(=O)N4[C@@H](C[C@@]5([C@H]4NC6=CC=CC=C65)C(C)(C)C=C)C(=O)N3[C@@H]1NC7=CC=CC=C27

InChI

InChI=1S/C32H36N4O2/c1-7-29(3,4)31-17-23-25(37)36-24(26(38)35(23)27(31)33-21-15-11-9-13-19(21)31)18-32(30(5,6)8-2)20-14-10-12-16-22(20)34-28(32)36/h7-16,23-24,27-28,33-34H,1-2,17-18H2,3-6H3/t23-,24-,27-,28-,31+,32+/m0/s1

InChIKey

VKEAHNPKYMHYJJ-CBYNOBLXSA-N

Compound name

(1S,4S,12R,14S,17S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione

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]+	509.29108	234.7
[M+Na]+	531.27302	241.7
[M-H]-	507.27652	236.4
[M+NH4]+	526.31762	250.9
[M+K]+	547.24696	231.9
[M+H-H2O]+	491.28106	228.1
[M+HCOO]-	553.28200	234.9
[M+CH3COO]-	567.29765	238.9
[M+Na-2H]-	529.25847	228.3
[M]+	508.28325	232.0
[M]-	508.28435	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.29108

234.7

[M+Na]+

531.27302

241.7

[M-H]-

507.27652

236.4

[M+NH4]+

526.31762

250.9

[M+K]+

547.24696

231.9

[M+H-H2O]+

491.28106

228.1

[M+HCOO]-

553.28200

234.9

[M+CH3COO]-

567.29765

238.9

[M+Na-2H]-

529.25847

228.3

[M]+

508.28325

232.0

[M]-

508.28435

232.0

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

Amauromine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe