CID 457692

2-({1-[(5s,6s)-5-(3,4-dihydroxy-5-methyl-tetrahydro-furan-2-yloxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6,8,13-tetrahydro-benzo[a]naphthacen-2-yl]-methanoyl}-amino)-propionic acid

Structural Information

Molecular Formula
C33H31NO14
SMILES
CC1C(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
InChI
InChI=1S/C33H31NO14/c1-9-5-16-21(27(40)18(9)31(43)34-10(2)32(44)45)20-14(26(39)30(16)48-33-29(42)23(36)11(3)47-33)8-15-22(28(20)41)25(38)13-6-12(46-4)7-17(35)19(13)24(15)37/h5-8,10-11,23,26,29-30,33,35-36,39-42H,1-4H3,(H,34,43)(H,44,45)/t10?,11?,23?,26-,29?,30-,33?/m0/s1
InChIKey
BXLFHSYLDDBRGL-ZKXPYUNFSA-N
Compound name
2-[[(5S,6S)-5-(3,4-dihydroxy-5-methyloxolan-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

0
Patents

665.17444 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.18172 251.4
[M+Na]+ 688.16366 256.7
[M-H]- 664.16716 251.4
[M+NH4]+ 683.20826 254.5
[M+K]+ 704.13760 253.4
[M+H-H2O]+ 648.17170 240.8
[M+HCOO]- 710.17264 256.0
[M+CH3COO]- 724.18829 259.6
[M+Na-2H]- 686.14911 271.8
[M]+ 665.17389 270.3
[M]- 665.17499 270.3
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.