CID 461704

11-oh pradimicin t1

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)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C37H37NO19/c1-9-3-15-22(29(49)19(9)35(53)38-7-18(42)43)21-13(6-14-23(30(21)50)26(46)12-4-11(39)5-16(40)20(12)25(14)45)27(47)33(15)56-37-32(52)34(24(44)10(2)55-37)57-36-31(51)28(48)17(41)8-54-36/h3-6,10,17,24,27-28,31-34,36-37,39-41,44,47-52H,7-8H2,1-2H3,(H,38,53)(H,42,43)/t10-,17-,24+,27+,28+,31-,32-,33+,34+,36+,37+/m1/s1
InChIKey
BFYQOBJTZWZTHU-YJZWZTCPSA-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-1,6,9,11,14-pentahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.196 Da
Monoisotopic Mass

-0.6
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

No patent data available for this compound.