CID 135565004

2-6-capreomycin ib

Structural Information

Molecular Formula
C19H32N12O6
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N[C@H](C(=O)NC[C@@H](C(=O)N1)N)[C@H]2CCNC(=N2)N)CN
InChI
InChI=1S/C19H32N12O6/c1-7-13(32)28-10(4-20)15(34)29-11(6-26-19(23)37)16(35)31-12(9-2-3-24-18(22)30-9)17(36)25-5-8(21)14(33)27-7/h6-10,12H,2-5,20-21H2,1H3,(H,25,36)(H,27,33)(H,28,32)(H,29,34)(H,31,35)(H3,22,24,30)(H3,23,26,37)/b11-6-/t7-,8-,9+,10-,12-/m0/s1
InChIKey
MHBQQDNEPQYCOS-CBQPQWBASA-N
Compound name
[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2568 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.26408 220.5
[M+Na]+ 547.24602 224.0
[M+NH4]+ 542.29062 223.1
[M+K]+ 563.21996 220.8
[M-H]- 523.24952 215.8
[M+Na-2H]- 545.23147 231.0
[M]+ 524.25625 221.1
[M]- 524.25735 221.1
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.