CID 3073494

Pradimicin t2

Structural Information

Molecular Formula
C37H37NO19
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)O
InChI
InChI=1S/C37H37NO19/c1-9-3-15-22(29(48)19(9)35(53)38-7-18(41)42)21-13(27(46)34(15)57-37-33(52)31(50)24(43)10(2)55-37)6-14-23(30(21)49)26(45)12-4-11(5-16(39)20(12)25(14)44)56-36-32(51)28(47)17(40)8-54-36/h3-6,10,17,24,27-28,31-34,36-37,39-40,43,46-52H,7-8H2,1-2H3,(H,38,53)(H,41,42)/t10-,17+,24+,27+,28-,31+,32+,33-,34+,36-,37+/m1/s1
InChIKey
YNXJAOKAYJEVKX-PGENVNSISA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-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

3
References

39
Patents

799.196 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.20328 268.9
[M+Na]+ 822.18522 272.4
[M-H]- 798.18872 266.9
[M+NH4]+ 817.22982 270.9
[M+K]+ 838.15916 268.4
[M+H-H2O]+ 782.19326 262.3
[M+HCOO]- 844.19420 272.1
[M+CH3COO]- 858.20985 275.3
[M+Na-2H]- 820.17067 294.3
[M]+ 799.19545 283.6
[M]- 799.19655 283.6
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