CID 457687

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

Structural Information

Molecular Formula
C33H31NO15
SMILES
CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2OC5C(C(C(CO5)O)O)O)O)C(=O)C6=C(C4=O)C=C(C=C6O)OC)O)C(=C1C(=O)NC(C)C(=O)O)O
InChI
InChI=1S/C33H31NO15/c1-9-4-15-21(27(41)18(9)31(44)34-10(2)32(45)46)20-13(25(39)30(15)49-33-29(43)26(40)17(36)8-48-33)7-14-22(28(20)42)24(38)12-5-11(47-3)6-16(35)19(12)23(14)37/h4-7,10,17,25-26,29-30,33,35-36,39-43H,8H2,1-3H3,(H,34,44)(H,45,46)/t10?,17?,25-,26?,29?,30-,33?/m0/s1
InChIKey
XPTQLJZQHOGFJG-ZABUIOKZSA-N
Compound name
2-[[(5S,6S)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.1694 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.17668 250.4
[M+Na]+ 704.15862 254.7
[M-H]- 680.16212 248.8
[M+NH4]+ 699.20322 252.8
[M+K]+ 720.13256 248.5
[M+H-H2O]+ 664.16666 240.0
[M+HCOO]- 726.16760 254.4
[M+CH3COO]- 740.18325 258.0
[M+Na-2H]- 702.14407 274.3
[M]+ 681.16885 268.6
[M]- 681.16995 268.6
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.