CID 451563

2-[[(5s,6s)-5-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid

Structural Information

Molecular Formula
C34H34N2O14
SMILES
CC1C(C(C(C(O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)N
InChI
InChI=1S/C34H34N2O14/c1-9-5-16-21(27(41)18(9)32(45)36-10(2)33(46)47)20-14(26(40)31(16)50-34-30(44)29(43)23(35)11(3)49-34)8-15-22(28(20)42)25(39)13-6-12(48-4)7-17(37)19(13)24(15)38/h5-8,10-11,23,26,29-31,34,37,40-44H,35H2,1-4H3,(H,36,45)(H,46,47)/t10?,11?,23?,26-,29?,30?,31-,34?/m0/s1
InChIKey
RLAZQZRIYCOWMY-RZXVDTATSA-N
Compound name
2-[[(5S,6S)-5-(5-amino-3,4-dihydroxy-6-methyloxan-2-yl)oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

694.201 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.20828 255.2
[M+Na]+ 717.19022 259.6
[M-H]- 693.19372 253.8
[M+NH4]+ 712.23482 257.8
[M+K]+ 733.16416 254.2
[M+H-H2O]+ 677.19826 244.8
[M+HCOO]- 739.19920 259.3
[M+CH3COO]- 753.21485 262.8
[M+Na-2H]- 715.17567 281.6
[M]+ 694.20045 276.0
[M]- 694.20155 276.0
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