CID 3037889

Pradimicin fs

Structural Information

Molecular Formula
C41H46N2O23S
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)OC)O)O)O)OC7C(C(C(C(O7)CO)O)OS(=O)(=O)O)O)NC
InChI
InChI=1S/C41H46N2O23S/c1-11-5-17-24(31(51)21(11)38(55)43-18(9-44)39(56)57)23-15(8-16-25(32(23)52)28(48)14-6-13(61-4)7-19(46)22(14)27(16)47)29(49)35(17)64-40-33(53)36(26(42-3)12(2)62-40)65-41-34(54)37(66-67(58,59)60)30(50)20(10-45)63-41/h5-8,12,18,20,26,29-30,33-37,40-42,44-46,49-54H,9-10H2,1-4H3,(H,43,55)(H,56,57)(H,58,59,60)
InChIKey
NXBPDHXFSCZHOH-UHFFFAOYSA-N
Compound name
2-[[5-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

966.2212 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.22848 299.9
[M+Na]+ 989.21042 304.1
[M-H]- 965.21392 301.0
[M+NH4]+ 984.25502 302.8
[M+K]+ 1005.1844 298.3
[M+H-H2O]+ 949.21846 293.8
[M+HCOO]- 1011.2194 303.2
[M+CH3COO]- 1025.2351 305.5
[M+Na-2H]- 987.19587 327.3
[M]+ 966.22065 317.5
[M]- 966.22175 317.5
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

patents stripe