PubChemLite - (12ar,17bs,18as)-17b-hydroxy-13,17b,18,18a-tetrahydro-11h-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12ah)-dione (C25H18N4O3)

Structural Information

Molecular Formula

SMILES

C1[C@H]2C3=NC4=CC=CC=C4C(=O)N3C5=CC=CC=C5C(=O)N2C6[C@]1(C7=CC=CC=C7N6)O

InChI

InChI=1S/C25H18N4O3/c30-22-14-7-1-4-10-17(14)26-21-20-13-25(32)16-9-3-5-11-18(16)27-24(25)29(20)23(31)15-8-2-6-12-19(15)28(21)22/h1-12,20,24,27,32H,13H2/t20-,24?,25-/m0/s1

InChIKey

HYHLSEUXMRFVND-WXRCJJMSSA-N

Compound name

(1S,28S)-28-hydroxy-3,11,19,21-tetrazaheptacyclo[17.10.0.02,11.04,9.012,17.020,28.022,27]nonacosa-2,4,6,8,12,14,16,22,24,26-decaene-10,18-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]+	423.14516	202.5
[M+Na]+	445.12710	214.9
[M-H]-	421.13060	207.5
[M+NH4]+	440.17170	216.8
[M+K]+	461.10104	206.9
[M+H-H2O]+	405.13514	192.5
[M+HCOO]-	467.13608	211.2
[M+CH3COO]-	481.15173	210.4
[M+Na-2H]-	443.11255	204.8
[M]+	422.13733	200.8
[M]-	422.13843	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.14516

202.5

[M+Na]+

445.12710

214.9

[M-H]-

421.13060

207.5

[M+NH4]+

440.17170

216.8

[M+K]+

461.10104

206.9

[M+H-H2O]+

405.13514

192.5

[M+HCOO]-

467.13608

211.2

[M+CH3COO]-

481.15173

210.4

[M+Na-2H]-

443.11255

204.8

[M]+

422.13733

200.8

[M]-

422.13843

200.8

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

(12ar,17bs,18as)-17b-hydroxy-13,17b,18,18a-tetrahydro-11h-indolo[3',2':4,5]pyrrolo[2,1-c]quinazolino[3,2-a][1,4]benzodiazepine-5,11(12ah)-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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