CID 3073495

Pradimicin t1

Structural Information

Molecular Formula
C42H45NO23
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)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O
InChI
InChI=1S/C42H45NO23/c1-10-3-16-24(32(55)21(10)39(60)43-7-20(47)48)23-14(29(52)37(16)65-42-36(59)38(26(49)11(2)63-42)66-41-35(58)31(54)19(46)9-62-41)6-15-25(33(23)56)28(51)13-4-12(5-17(44)22(13)27(15)50)64-40-34(57)30(53)18(45)8-61-40/h3-6,11,18-19,26,29-31,34-38,40-42,44-46,49,52-59H,7-9H2,1-2H3,(H,43,60)(H,47,48)/t11-,18+,19-,26+,29+,30-,31+,34+,35-,36-,37+,38+,40-,41+,42+/m1/s1
InChIKey
GVEWVQWSVLNZPE-BSAXXBFRSA-N
Compound name
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-11-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

24
Patents

931.2382 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.24548 290.5
[M+Na]+ 954.22742 293.5
[M-H]- 930.23092 289.3
[M+NH4]+ 949.27202 292.6
[M+K]+ 970.20136 290.5
[M+H-H2O]+ 914.23546 287.1
[M+HCOO]- 976.23640 293.3
[M+CH3COO]- 990.25205 295.9
[M+Na-2H]- 952.21287 317.8
[M]+ 931.23765 303.7
[M]- 931.23875 303.7
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