CID 3073404

L-aspartyl pradimicin a

Structural Information

Molecular Formula
C44H49N3O21
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)NC(CC(=O)O)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
InChI
InChI=1S/C44H49N3O21/c1-12-6-19-27(34(56)24(12)41(61)46-13(2)40(60)47-20(42(62)63)10-23(50)51)26-17(9-18-28(35(26)57)31(53)16-7-15(64-5)8-21(48)25(16)30(18)52)32(54)38(19)67-44-37(59)39(29(45-4)14(3)66-44)68-43-36(58)33(55)22(49)11-65-43/h6-9,13-14,20,22,29,32-33,36-39,43-45,48-49,54-59H,10-11H2,1-5H3,(H,46,61)(H,47,60)(H,50,51)(H,62,63)
InChIKey
SINICJVPUVNHIC-UHFFFAOYSA-N
Compound name
2-[2-[[1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

955.2858 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 956.29308 304.5
[M+Na]+ 978.27502 305.4
[M-H]- 954.27852 306.2
[M+NH4]+ 973.31962 306.7
[M+K]+ 994.24896 302.0
[M+H-H2O]+ 938.28306 295.3
[M+HCOO]- 1000.2840 306.9
[M+CH3COO]- 1014.2997 309.1
[M+Na-2H]- 976.26047 335.5
[M]+ 955.28525 324.0
[M]- 955.28635 324.0
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.