PubChemLite - Rel-(9r,12s)-9,10,11,12-tetrahydro-9,12-epoxy-1h-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-1,3(2h)-dione (C24H15N3O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N([C@@H]1O2)C7=C53)C(=O)NC6=O

InChI

InChI=1S/C24H15N3O3/c28-23-19-17-11-5-1-3-7-13(11)26-15-9-10-16(30-15)27-14-8-4-2-6-12(14)18(22(27)21(17)26)20(19)24(29)25-23/h1-8,15-16H,9-10H2,(H,25,28,29)/t15-,16+

InChIKey

OTPNDVKVEAIXTI-IYBDPMFKSA-N

Compound name

(15R,18S)-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-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]+	394.11861	185.1
[M+Na]+	416.10055	199.2
[M-H]-	392.10405	194.3
[M+NH4]+	411.14515	205.0
[M+K]+	432.07449	192.7
[M+H-H2O]+	376.10859	182.0
[M+HCOO]-	438.10953	198.8
[M+CH3COO]-	452.12518	196.4
[M+Na-2H]-	414.08600	185.1
[M]+	393.11078	192.0
[M]-	393.11188	192.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.11861

185.1

[M+Na]+

416.10055

199.2

[M-H]-

392.10405

194.3

[M+NH4]+

411.14515

205.0

[M+K]+

432.07449

192.7

[M+H-H2O]+

376.10859

182.0

[M+HCOO]-

438.10953

198.8

[M+CH3COO]-

452.12518

196.4

[M+Na-2H]-

414.08600

185.1

[M]+

393.11078

192.0

[M]-

393.11188

192.0

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

Rel-(9r,12s)-9,10,11,12-tetrahydro-9,12-epoxy-1h-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-1,3(2h)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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