CID 135538638

Pradimicin a, 13-imino-

Structural Information

Molecular Formula
C40H45N3O17
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(=N)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)NC
InChI
InChI=1S/C40H45N3O17/c1-11-6-18-24(31(49)21(11)37(53)43-12(2)38(54)55)23-16(9-17-25(32(23)50)26(41)15-7-14(56-5)8-19(44)22(15)28(17)46)29(47)35(18)59-40-34(52)36(27(42-4)13(3)58-40)60-39-33(51)30(48)20(45)10-57-39/h6-9,12-13,20,27,29-30,33-36,39-42,44-45,47-52H,10H2,1-5H3,(H,43,53)(H,54,55)/t12-,13+,20+,27-,29+,30-,33+,34+,35-,36-,39-,40-/m0/s1
InChIKey
DUULFLBHWGDHMO-CXAJEMKSSA-N
Compound name
(2S)-2-[[(5S,6R)-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-13-imino-11-methoxy-3-methyl-8-oxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

839.2749 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.28218 282.6
[M+Na]+ 862.26412 285.6
[M-H]- 838.26762 281.4
[M+NH4]+ 857.30872 285.0
[M+K]+ 878.23806 282.8
[M+H-H2O]+ 822.27216 274.6
[M+HCOO]- 884.27310 285.8
[M+CH3COO]- 898.28875 288.6
[M+Na-2H]- 860.24957 312.8
[M]+ 839.27435 302.5
[M]- 839.27545 302.5
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.