65825-90-3 (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCCN3[C@@H]1C4=C(C(C3)O)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O

InChI

InChI=1S/C21H26N2O4/c1-3-20-9-6-10-22-11-15(24)16-13-7-4-5-8-14(13)23(17(16)18(20)22)21(26,12-20)19(25)27-2/h4-5,7-8,15,18,24,26H,3,6,9-12H2,1-2H3/t15?,18-,20+,21+/m1/s1

InChIKey

TXHURIYMDHQMPV-FPKOIGIDSA-N

Compound name

methyl (15S,17S,19S)-15-ethyl-9,17-dihydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate

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]+	371.196546	188.7
[M+Na]+	393.178488	195.9
[M-H]-	369.181994	188.4
[M+NH4]+	388.223093	207.0
[M+K]+	409.152428	190.3
[M+H-H2O]+	353.186530	179.8
[M+HCOO]-	415.187471	195.4
[M+CH3COO]-	429.203121	196.4
[M+Na-2H]-	391.163936	192.1
[M]+	370.18872142	189.3
[M]-	370.18981858	189.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.196546

188.7

[M+Na]+

393.178488

195.9

[M-H]-

369.181994

188.4

[M+NH4]+

388.223093

207.0

[M+K]+

409.152428

190.3

[M+H-H2O]+

353.186530

179.8

[M+HCOO]-

415.187471

195.4

[M+CH3COO]-

429.203121

196.4

[M+Na-2H]-

391.163936

192.1

[M]+

370.18872142

189.3

[M]-

370.18981858

189.3

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

65825-90-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe