PubChemLite - Alotamide a (C32H49N3O5S)

Structural Information

Molecular Formula

SMILES

CC\1C/C=C/C=C(/CC(OC(=O)[C@@H](N(C(=O)[C@H]2CSC(=N2)[C@@H]3CCCN3C(=O)/C(=C1)/C)C)C(C)C)CC(C)OC)\C

InChI

InChI=1S/C32H49N3O5S/c1-20(2)28-32(38)40-25(18-24(6)39-8)17-22(4)13-10-9-12-21(3)16-23(5)30(36)35-15-11-14-27(35)29-33-26(19-41-29)31(37)34(28)7/h9-10,13,16,20-21,24-28H,11-12,14-15,17-19H2,1-8H3/b10-9+,22-13+,23-16+/t21?,24?,25?,26-,27+,28+/m1/s1

InChIKey

NCUIESRBHFXRKK-LLEBMXSWSA-N

Compound name

(2S,8E,12E,14E,20S,23S)-17-(2-methoxypropyl)-8,10,15,21-tetramethyl-20-propan-2-yl-18-oxa-25-thia-6,21,26-triazatricyclo[21.2.1.02,6]hexacosa-1(26),8,12,14-tetraene-7,19,22-trione

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]+	588.34658	241.8
[M+Na]+	610.32852	245.8
[M-H]-	586.33202	243.4
[M+NH4]+	605.37312	244.4
[M+K]+	626.30246	243.9
[M+H-H2O]+	570.33656	241.3
[M+HCOO]-	632.33750	241.6
[M+CH3COO]-	646.35315	252.3
[M+Na-2H]-	608.31397	227.8
[M]+	587.33875	243.0
[M]-	587.33985	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.34658

241.8

[M+Na]+

610.32852

245.8

[M-H]-

586.33202

243.4

[M+NH4]+

605.37312

244.4

[M+K]+

626.30246

243.9

[M+H-H2O]+

570.33656

241.3

[M+HCOO]-

632.33750

241.6

[M+CH3COO]-

646.35315

252.3

[M+Na-2H]-

608.31397

227.8

[M]+

587.33875

243.0

[M]-

587.33985

243.0

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

Alotamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe