CID 6474044

(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]-methyl-amino]but-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)C/C=C/C(=O)O
InChI
InChI=1S/C44H48N2O20/c1-14-9-21-28(35(55)25(14)41(59)45-15(2)42(60)61)27-19(12-20-29(36(27)56)32(52)18-10-17(62-5)11-22(47)26(18)31(20)51)33(53)39(21)65-44-38(58)40(66-43-37(57)34(54)23(48)13-63-43)30(16(3)64-44)46(4)8-6-7-24(49)50/h6-7,9-12,15-16,23,30,33-34,37-40,43-44,47-48,53-58H,8,13H2,1-5H3,(H,45,59)(H,49,50)(H,60,61)/b7-6+/t15?,16?,23?,30?,33-,34?,37?,38?,39-,40?,43?,44?/m0/s1
InChIKey
GCCAIWHDTXQOBA-LDNOYWSWSA-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]-methylamino]but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

924.28 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.28728 298.2
[M+Na]+ 947.26922 300.2
[M-H]- 923.27272 299.2
[M+NH4]+ 942.31382 300.5
[M+K]+ 963.24316 295.0
[M+H-H2O]+ 907.27726 289.6
[M+HCOO]- 969.27820 301.0
[M+CH3COO]- 983.29385 303.4
[M+Na-2H]- 945.25467 327.1
[M]+ 924.27945 317.8
[M]- 924.28055 317.8
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.