CID 3073450

Pradimicin a methyl ester

Structural Information

Molecular Formula
C41H46N2O18
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)OC)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/C41H46N2O18/c1-12-7-19-25(32(50)22(12)38(54)43-13(2)39(55)57-6)24-17(10-18-26(33(24)51)29(47)16-8-15(56-5)9-20(44)23(16)28(18)46)30(48)36(19)60-41-35(53)37(27(42-4)14(3)59-41)61-40-34(52)31(49)21(45)11-58-40/h7-10,13-14,21,27,30-31,34-37,40-42,44-45,48-53H,11H2,1-6H3,(H,43,54)
InChIKey
KVRZUSIBPGYYQX-UHFFFAOYSA-N
Compound name
methyl 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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

854.27454 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.28182 278.8
[M+Na]+ 877.26376 281.0
[M+NH4]+ 872.30836 281.1
[M+K]+ 893.23770 285.7
[M-H]- 853.26726 276.0
[M+Na-2H]- 875.24921 302.0
[M]+ 854.27399 279.7
[M]- 854.27509 279.7
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

patents stripe