CID 3073807

11-o-l-xyloxylpradimicin fh

Structural Information

Molecular Formula
C44H50N2O23
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC7C(C(C(CO7)O)O)O)O)O)O)OC8C(C(C(CO8)O)O)O)NC
InChI
InChI=1S/C44H50N2O23/c1-11-4-17-25(33(56)22(11)40(61)46-18(8-47)41(62)63)24-15(30(53)38(17)68-44-37(60)39(27(45-3)12(2)66-44)69-43-36(59)32(55)21(50)10-65-43)7-16-26(34(24)57)29(52)14-5-13(6-19(48)23(14)28(16)51)67-42-35(58)31(54)20(49)9-64-42/h4-7,12,18,20-21,27,30-32,35-39,42-45,47-50,53-60H,8-10H2,1-3H3,(H,46,61)(H,62,63)
InChIKey
MMLSRDCPMIIBPR-UHFFFAOYSA-N
Compound name
3-hydroxy-2-[[1,6,9,14-tetrahydroxy-5-[3-hydroxy-6-methyl-5-(methylamino)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-methyl-8,13-dioxo-11-(3,4,5-trihydroxyoxan-2-yl)oxy-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.28046 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.28774 294.5
[M+Na]+ 997.26968 296.8
[M+NH4]+ 992.31428 297.3
[M+K]+ 1013.2436 302.0
[M-H]- 973.27318 292.6
[M+Na-2H]- 995.25513 320.1
[M]+ 974.27991 296.2
[M]- 974.28101 296.2
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.