CID 461698

153619-38-6

Structural Information

Molecular Formula
C39H39NO21
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OCC(=O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H39NO21/c1-10-3-16-24(31(52)21(10)37(56)40-7-19(43)44)23-14(6-15-25(32(23)53)28(49)13-4-12(57-9-20(45)46)5-17(41)22(13)27(15)48)29(50)35(16)60-39-34(55)36(26(47)11(2)59-39)61-38-33(54)30(51)18(42)8-58-38/h3-6,11,18,26,29-30,33-36,38-39,41-42,47,50-55H,7-9H2,1-2H3,(H,40,56)(H,43,44)(H,45,46)/t11-,18-,26+,29+,30+,33-,34-,35+,36+,38+,39+/m1/s1
InChIKey
XCEIAQZEJPFVOG-VXZZRRSRSA-N
Compound name
2-[[(5S,6S)-11-(carboxymethoxy)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

857.2015 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.20878 279.6
[M+Na]+ 880.19072 282.3
[M-H]- 856.19422 278.7
[M+NH4]+ 875.23532 281.6
[M+K]+ 896.16466 277.7
[M+H-H2O]+ 840.19876 272.7
[M+HCOO]- 902.19970 282.5
[M+CH3COO]- 916.21535 285.4
[M+Na-2H]- 878.17617 305.2
[M]+ 857.20095 294.0
[M]- 857.20205 294.0
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

No patent data available for this compound.