CID 3059948

Beta-pyrromycin rdc

Structural Information

Molecular Formula
C40H51NO15
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1O)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]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
InChI
InChI=1S/C40H51NO15/c1-7-40(50)15-26(30-20(39(40)49)12-19-31(35(30)47)36(48)33-24(44)9-8-23(43)32(33)34(19)46)54-28-13-21(41(5)6)37(17(3)52-28)56-29-14-25(45)38(18(4)53-29)55-27-11-10-22(42)16(2)51-27/h8-9,12,16-18,21,25-29,37-39,43-45,47,49-50H,7,10-11,13-15H2,1-6H3/t16-,17-,18-,21-,25-,26-,27-,28-,29-,37+,38+,39+,40+/m0/s1
InChIKey
KRGULZIYLGJXHL-RUBOWPBISA-N
Compound name
(7S,9R,10R)-7-[(2R,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-[(2R,6S)-6-methyl-5-oxooxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-1,4,6,9,10-pentahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

785.32587 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.33315 275.7
[M+Na]+ 808.31509 278.6
[M-H]- 784.31859 271.9
[M+NH4]+ 803.35969 277.0
[M+K]+ 824.28903 272.5
[M+H-H2O]+ 768.32313 268.9
[M+HCOO]- 830.32407 278.2
[M+CH3COO]- 844.33972 281.3
[M+Na-2H]- 806.30054 302.5
[M]+ 785.32532 288.9
[M]- 785.32642 288.9
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

patents stripe