Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-valeryl-, carbamate (ester) (C20H26N4O6)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)N1[C@@H]2[C@H]1[C@@]3([C@@H](C4=C(N3C2)C(=O)C(=C(C4=O)N)C)COC(=O)N)OC

InChI

InChI=1S/C20H26N4O6/c1-4-5-6-12(25)24-11-7-23-15-13(17(27)14(21)9(2)16(15)26)10(8-30-19(22)28)20(23,29-3)18(11)24/h10-11,18H,4-8,21H2,1-3H3,(H2,22,28)/t10-,11+,18+,20-,24?/m1/s1

InChIKey

PUTWOBTUSZFNSN-OJKSLRCWSA-N

Compound name

[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-10,13-dioxo-5-pentanoyl-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate

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]+	419.192516	200.3
[M+Na]+	441.174458	210.3
[M-H]-	417.177964	203.8
[M+NH4]+	436.219063	211.3
[M+K]+	457.148398	204.0
[M+H-H2O]+	401.182500	196.9
[M+HCOO]-	463.183441	213.8
[M+CH3COO]-	477.199091	236.1
[M+Na-2H]-	439.159906	196.8
[M]+	418.18469142	208.3
[M]-	418.18578858	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.192516

200.3

[M+Na]+

441.174458

210.3

[M-H]-

417.177964

203.8

[M+NH4]+

436.219063

211.3

[M+K]+

457.148398

204.0

[M+H-H2O]+

401.182500

196.9

[M+HCOO]-

463.183441

213.8

[M+CH3COO]-

477.199091

236.1

[M+Na-2H]-

439.159906

196.8

[M]+

418.18469142

208.3

[M]-

418.18578858

208.3

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

Azirino(2',3':3,4)pyrrolo(1,2-a)indole-4,7-dione, 1,1a,2,8,8a,8b-hexahydro-6-amino-8-(hydroxymethyl)-8a-methoxy-5-methyl-1-valeryl-, carbamate (ester)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe