CID 461707

10-carboxypradimicin a

Structural Information

Molecular Formula
C41H44N2O20
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)N[C@H](C)C(=O)O)C)O)C(=O)C6=CC(=C(C(=C6C4=O)O)C(=O)O)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C41H44N2O20/c1-10-6-16-21(30(49)19(10)37(54)43-11(2)38(55)56)20-13(7-14-22(31(20)50)27(46)15-8-18(59-5)24(39(57)58)32(51)23(15)26(14)45)28(47)35(16)62-41-34(53)36(25(42-4)12(3)61-41)63-40-33(52)29(48)17(44)9-60-40/h6-8,11-12,17,25,28-29,33-36,40-42,44,47-53H,9H2,1-5H3,(H,43,54)(H,55,56)(H,57,58)/t11-,12-,17-,25+,28+,29+,33-,34-,35+,36+,40+,41+/m1/s1
InChIKey
IFMCWMDIILMOIM-FGURBXLXSA-N
Compound name
(5S,6S)-2-[[(1R)-1-carboxyethyl]carbamoyl]-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-10-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

884.2487 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.25598 289.9
[M+Na]+ 907.23792 292.5
[M-H]- 883.24142 290.1
[M+NH4]+ 902.28252 292.3
[M+K]+ 923.21186 288.0
[M+H-H2O]+ 867.24596 282.5
[M+HCOO]- 929.24690 292.9
[M+CH3COO]- 943.26255 295.5
[M+Na-2H]- 905.22337 318.5
[M]+ 884.24815 308.0
[M]- 884.24925 308.0
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.