PubChemLite - Brostallicin (C30H35BrN12O5)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCN=C(N)N)NC(=O)C2=CC(=CN2C)NC(=O)C3=CC(=CN3C)NC(=O)C4=CC(=CN4C)NC(=O)C(=C)Br

InChI

InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)

InChIKey

RXOVOXFAAGIKDQ-UHFFFAOYSA-N

Compound name

4-[[4-[[4-[[4-(2-bromoprop-2-enoylamino)-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-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]+	723.21098	262.9
[M+Na]+	745.19292	268.2
[M-H]-	721.19642	263.6
[M+NH4]+	740.23752	266.5
[M+K]+	761.16686	271.5
[M+H-H2O]+	705.20096	243.4
[M+HCOO]-	767.20190	266.8
[M+CH3COO]-	781.21755	269.4
[M+Na-2H]-	743.17837	275.8
[M]+	722.20315	297.6
[M]-	722.20425	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.21098

262.9

[M+Na]+

745.19292

268.2

[M-H]-

721.19642

263.6

[M+NH4]+

740.23752

266.5

[M+K]+

761.16686

271.5

[M+H-H2O]+

705.20096

243.4

[M+HCOO]-

767.20190

266.8

[M+CH3COO]-

781.21755

269.4

[M+Na-2H]-

743.17837

275.8

[M]+

722.20315

297.6

[M]-

722.20425

297.6

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

Brostallicin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe