CID 457136

2-[[[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]-methyl-amino]methyl]prop-2-enoic acid

Structural Information

Molecular Formula
C44H48N2O20
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)N(C)CC(=C)C(=O)O
InChI
InChI=1S/C44H48N2O20/c1-13-7-21-27(34(53)24(13)40(57)45-15(3)42(60)61)26-19(10-20-28(35(26)54)31(50)18-8-17(62-6)9-22(47)25(18)30(20)49)32(51)38(21)65-44-37(56)39(66-43-36(55)33(52)23(48)12-63-43)29(16(4)64-44)46(5)11-14(2)41(58)59/h7-10,15-16,23,29,32-33,36-39,43-44,47-48,51-56H,2,11-12H2,1,3-6H3,(H,45,57)(H,58,59)(H,60,61)/t15?,16?,23?,29?,32-,33?,36?,37?,38-,39?,43?,44?/m0/s1
InChIKey
XLPYXQGUZYXVRC-BNKHAYNWSA-N
Compound name
2-[[[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]-methylamino]methyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.28 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.28728 299.8
[M+Na]+ 947.26922 301.6
[M-H]- 923.27272 301.7
[M+NH4]+ 942.31382 302.3
[M+K]+ 963.24316 296.2
[M+H-H2O]+ 907.27726 290.9
[M+HCOO]- 969.27820 302.7
[M+CH3COO]- 983.29385 305.1
[M+Na-2H]- 945.25467 329.4
[M]+ 924.27945 321.0
[M]- 924.28055 321.0
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.