CID 3075728

Nocardicyclin a

Structural Information

Molecular Formula
C30H35NO11
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@H]([C@@](C(=O)C3=CC4=C(C(=C23)O)C(=O)C5=C(C=CC(=C5C4=O)OC)O)(C)O)OC)(C)N(C)C)O
InChI
InChI=1S/C30H35NO11/c1-12-26(36)29(2,31(4)5)11-17(41-12)42-25-19-14(27(37)30(3,38)28(25)40-7)10-13-18(23(19)34)24(35)20-15(32)8-9-16(39-6)21(20)22(13)33/h8-10,12,17,25-26,28,32,34,36,38H,11H2,1-7H3/t12-,17-,25+,26+,28+,29-,30-/m0/s1
InChIKey
VOWLRGXRNLYFMV-BSDPKGMPSA-N
Compound name
(2R,3R,4R)-4-[(2S,4S,5S,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-2,5,7-trihydroxy-3,10-dimethoxy-2-methyl-3,4-dihydrotetracene-1,6,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

585.221 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.22828 232.5
[M+Na]+ 608.21022 239.0
[M-H]- 584.21372 237.9
[M+NH4]+ 603.25482 239.3
[M+K]+ 624.18416 241.3
[M+H-H2O]+ 568.21826 223.9
[M+HCOO]- 630.21920 236.5
[M+CH3COO]- 644.23485 267.4
[M+Na-2H]- 606.19567 231.4
[M]+ 585.22045 239.3
[M]- 585.22155 239.3
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

No patent data available for this compound.