CID 3086285

Pyrraculomycin

Structural Information

Molecular Formula
C42H51NO16
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C42H51NO16/c1-8-42(52)16-27(31-20(35(42)41(51)53-7)13-21-32(37(31)49)38(50)34-25(46)10-9-24(45)33(34)36(21)48)57-29-14-22(43(5)6)39(18(3)55-29)59-30-15-26(47)40(19(4)56-30)58-28-12-11-23(44)17(2)54-28/h9-13,17-19,22,26-30,35,39-40,45-47,49,52H,8,14-16H2,1-7H3/t17-,18-,19-,22-,26-,27-,28-,29-,30-,35-,39+,40+,42+/m0/s1
InChIKey
QEAUOZOEMLMFLN-PSCMOPHJSA-N
Compound name
methyl (1R,2R,4S)-4-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,10-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

825.3208 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.32808 283.5
[M+Na]+ 848.31002 286.5
[M-H]- 824.31352 281.4
[M+NH4]+ 843.35462 285.2
[M+K]+ 864.28396 278.8
[M+H-H2O]+ 808.31806 276.3
[M+HCOO]- 870.31900 286.2
[M+CH3COO]- 884.33465 289.1
[M+Na-2H]- 846.29547 310.5
[M]+ 825.32025 299.4
[M]- 825.32135 299.4
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