CID 3077185

Pradimicin a amide

Structural Information

Molecular Formula
C40H45N3O17
SMILES
CC1C(C(C(C(O1)OC2C(C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NC(C)C(=O)N)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/C40H45N3O17/c1-11-6-18-24(31(50)21(11)38(55)43-12(2)37(41)54)23-16(9-17-25(32(23)51)28(47)15-7-14(56-5)8-19(44)22(15)27(17)46)29(48)35(18)59-40-34(53)36(26(42-4)13(3)58-40)60-39-33(52)30(49)20(45)10-57-39/h6-9,12-13,20,26,29-30,33-36,39-40,42,44-45,48-53H,10H2,1-5H3,(H2,41,54)(H,43,55)
InChIKey
HFZYHAGDSBUGMD-UHFFFAOYSA-N
Compound name
N-(1-amino-1-oxopropan-2-yl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

839.2749 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.28218 283.3
[M+Na]+ 862.26412 286.4
[M-H]- 838.26762 282.1
[M+NH4]+ 857.30872 285.7
[M+K]+ 878.23806 283.3
[M+H-H2O]+ 822.27216 275.3
[M+HCOO]- 884.27310 286.5
[M+CH3COO]- 898.28875 289.3
[M+Na-2H]- 860.24957 313.4
[M]+ 839.27435 303.5
[M]- 839.27545 303.5
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

patents stripe