CID 443829

13-deoxycarminomycin(1+)

Structural Information

Molecular Formula
C26H29NO9
SMILES
CC[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O
InChI
InChI=1S/C26H29NO9/c1-3-26(34)8-12-18(15(9-26)36-16-7-13(27)21(29)10(2)35-16)25(33)20-19(23(12)31)22(30)11-5-4-6-14(28)17(11)24(20)32/h4-6,10,13,15-16,21,28-29,31,33-34H,3,7-9,27H2,1-2H3/t10-,13-,15-,16-,21+,26-/m0/s1
InChIKey
UHYFCDBUKBJSFA-JYFLSIMMSA-N
Compound name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

41
Patents

499.18423 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.19151 218.0
[M+Na]+ 522.17345 224.1
[M-H]- 498.17695 220.7
[M+NH4]+ 517.21805 224.9
[M+K]+ 538.14739 222.1
[M+H-H2O]+ 482.18149 209.6
[M+HCOO]- 544.18243 220.9
[M+CH3COO]- 558.19808 244.6
[M+Na-2H]- 520.15890 216.2
[M]+ 499.18368 216.5
[M]- 499.18478 216.5
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.