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 300.9
[M+Na]+ 997.26968 303.2
[M-H]- 973.27318 300.5
[M+NH4]+ 992.31428 303.1
[M+K]+ 1013.2436 301.2
[M+H-H2O]+ 957.27772 296.5
[M+HCOO]- 1019.2787 303.4
[M+CH3COO]- 1033.2943 305.7
[M+Na-2H]- 995.25513 330.7
[M]+ 974.27991 315.5
[M]- 974.28101 315.5
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.