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 286.3
[M+Na]+ 877.26376 289.6
[M-H]- 853.26726 285.4
[M+NH4]+ 872.30836 288.7
[M+K]+ 893.23770 284.6
[M+H-H2O]+ 837.27180 278.6
[M+HCOO]- 899.27274 289.4
[M+CH3COO]- 913.28839 292.2
[M+Na-2H]- 875.24921 314.3
[M]+ 854.27399 305.0
[M]- 854.27509 305.0
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

patents stripe