CID 3001833

Capreomycin der.

Structural Information

Molecular Formula
C31H56N16O9
SMILES
C1CN=C(NC1C2C(=O)NCC(C(=O)NC(C(=O)NC(C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CNC(=O)CC(CCCN)N)CO)NC(=O)CC(CCCN)N)N
InChI
InChI=1S/C31H56N16O9/c32-6-1-3-15(34)9-22(49)39-11-19-26(52)43-20(13-41-31(37)56)27(53)47-24(17-5-8-38-30(36)46-17)29(55)40-12-18(25(51)45-21(14-48)28(54)44-19)42-23(50)10-16(35)4-2-7-33/h13,15-19,21,24,48H,1-12,14,32-35H2,(H,39,49)(H,40,55)(H,42,50)(H,43,52)(H,44,54)(H,45,51)(H,47,53)(H3,36,38,46)(H3,37,41,56)/b20-13-
InChIKey
NNHAOUAWUNAJJO-MOSHPQCFSA-N
Compound name
3,6-diamino-N-[[(8Z)-11-(2-amino-1,4,5,6-tetrahydropyrimidin-6-yl)-8-[(carbamoylamino)methylidene]-15-(3,6-diaminohexanoylamino)-2-(hydroxymethyl)-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadec-5-yl]methyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

796.4416 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.44888 267.8
[M+Na]+ 819.43082 262.1
[M-H]- 795.43432 252.8
[M+NH4]+ 814.47542 261.8
[M+K]+ 835.40476 255.2
[M+H-H2O]+ 779.43886 237.9
[M+HCOO]- 841.43980 262.2
[M+CH3COO]- 855.45545 265.0
[M+Na-2H]- 817.41627 285.0
[M]+ 796.44105 272.5
[M]- 796.44215 272.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.