CID 6918408

Brostallicin

Structural Information

Molecular Formula
C30H35BrN12O5
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

compound 2d structure
3
Annotation Hits

19
References

5305
Patents

722.2037 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.21098 263.9
[M+Na]+ 745.19292 270.8
[M+NH4]+ 740.23752 269.3
[M+K]+ 761.16686 262.8
[M-H]- 721.19642 264.4
[M+Na-2H]- 743.17837 268.4
[M]+ 722.20315 268.0
[M]- 722.20425 268.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe