PubChemLite - Ecboline (C28H33N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(C(=O)N2CC(=O)N3CCC[C@H]3[C@@]2(O1)O)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C

InChI

InChI=1S/C28H33N5O5/c1-15(2)27(26(36)33-14-23(34)32-9-5-8-22(32)28(33,37)38-27)30-25(35)17-10-19-18-6-4-7-20-24(18)16(12-29-20)11-21(19)31(3)13-17/h4,6-7,10,12,15,17,21-22,29,37H,5,8-9,11,13-14H2,1-3H3,(H,30,35)/t17-,21-,22+,27-,28+/m1/s1

InChIKey

XLMJRFCCCWFQRE-SJRQCXNHSA-N

Compound name

(6aR,9R)-N-[(1S,2S,4R)-2-hydroxy-5,8-dioxo-4-propan-2-yl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

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]+	520.25545	217.2
[M+Na]+	542.23739	222.4
[M-H]-	518.24089	220.5
[M+NH4]+	537.28199	228.6
[M+K]+	558.21133	217.4
[M+H-H2O]+	502.24543	209.0
[M+HCOO]-	564.24637	218.3
[M+CH3COO]-	578.26202	221.8
[M+Na-2H]-	540.22284	211.8
[M]+	519.24762	215.6
[M]-	519.24872	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.25545

217.2

[M+Na]+

542.23739

222.4

[M-H]-

518.24089

220.5

[M+NH4]+

537.28199

228.6

[M+K]+

558.21133

217.4

[M+H-H2O]+

502.24543

209.0

[M+HCOO]-

564.24637

218.3

[M+CH3COO]-

578.26202

221.8

[M+Na-2H]-

540.22284

211.8

[M]+

519.24762

215.6

[M]-

519.24872

215.6

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

Ecboline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe