CID 6474045

(e)-4-[[5-hydroxy-2-methyl-6-[[(5s,6s)-1,6,9,14-tetrahydroxy-2-[(2-hydroxy-1-methyl-2-oxo-ethyl)carbamoyl]-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-4-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]amino]but-2-enoic acid

Structural Information

Molecular Formula
C43H46N2O20
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)OC7C(C(C(CO7)O)O)O)NC/C=C/C(=O)O
InChI
InChI=1S/C43H46N2O20/c1-13-8-20-27(34(54)24(13)40(58)45-14(2)41(59)60)26-18(11-19-28(35(26)55)31(51)17-9-16(61-4)10-21(46)25(17)30(19)50)32(52)38(20)64-43-37(57)39(65-42-36(56)33(53)22(47)12-62-42)29(15(3)63-43)44-7-5-6-23(48)49/h5-6,8-11,14-15,22,29,32-33,36-39,42-44,46-47,52-57H,7,12H2,1-4H3,(H,45,58)(H,48,49)(H,59,60)/b6-5+/t14?,15?,22?,29?,32-,33?,36?,37?,38-,39?,42?,43?/m0/s1
InChIKey
DZAJCNASQYPABS-SCPGWMAQSA-N
Compound name
(E)-4-[[6-[[(5S,6S)-2-(1-carboxyethylcarbamoyl)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracen-5-yl]oxy]-5-hydroxy-2-methyl-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]amino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.2644 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.27168 292.6
[M+Na]+ 933.25362 294.8
[M-H]- 909.25712 292.7
[M+NH4]+ 928.29822 294.7
[M+K]+ 949.22756 290.5
[M+H-H2O]+ 893.26166 284.5
[M+HCOO]- 955.26260 295.3
[M+CH3COO]- 969.27825 297.9
[M+Na-2H]- 931.23907 321.0
[M]+ 910.26385 310.2
[M]- 910.26495 310.2
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.