CID 443796

Premithramycin a1

Structural Information

Molecular Formula
C27H28O12
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@]23[C@@H](CC4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O)[C@@H](C(=O)C(=C3O)C(=O)C)OC)O)O
InChI
InChI=1S/C27H28O12/c1-9(28)18-23(34)24(37-3)14-6-12-4-11-5-13(29)7-15(30)19(11)22(33)20(12)26(36)27(14,25(18)35)39-17-8-16(31)21(32)10(2)38-17/h4-5,7,10,14,16-17,21,24,29-33,35H,6,8H2,1-3H3/t10-,14+,16-,17+,21-,24+,27-/m1/s1
InChIKey
NROOIKAJMQWERE-NYJNVLOGSA-N
Compound name
(1S,4aR,12aS)-3-acetyl-4a-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,6,7,9-tetrahydroxy-1-methoxy-12,12a-dihydro-1H-tetracene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4
Patents

544.1581 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.16538 221.9
[M+Na]+ 567.14732 227.1
[M-H]- 543.15082 223.8
[M+NH4]+ 562.19192 226.3
[M+K]+ 583.12126 228.2
[M+H-H2O]+ 527.15536 213.9
[M+HCOO]- 589.15630 221.9
[M+CH3COO]- 603.17195 250.5
[M+Na-2H]- 565.13277 244.8
[M]+ 544.15755 224.1
[M]- 544.15865 224.1
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