CID 456406

Pradimicin e

Structural Information

Molecular Formula
C38H40N2O18
SMILES
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](C3=CC4=C(C(=C3C5=C2C=C(C(=C5O)C(=O)NCC(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)N
InChI
InChI=1S/C38H40N2O18/c1-10-4-16-23(30(49)20(10)36(53)40-8-19(43)44)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(41)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(39)11(2)56-38)58-37-32(51)29(48)18(42)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,41-42,47-52H,8-9,39H2,1-3H3,(H,40,53)(H,43,44)/t11-,18-,25+,28+,29+,32-,33-,34+,35+,37+,38+/m1/s1
InChIKey
HELMFNXPQUQJFY-FPDYCEOPSA-N
Compound name
2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-5-amino-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

812.2276 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 813.23488 274.4
[M+Na]+ 835.21682 277.8
[M-H]- 811.22032 272.4
[M+NH4]+ 830.26142 276.5
[M+K]+ 851.19076 274.3
[M+H-H2O]+ 795.22486 267.3
[M+HCOO]- 857.22580 277.6
[M+CH3COO]- 871.24145 280.6
[M+Na-2H]- 833.20227 301.8
[M]+ 812.22705 291.1
[M]- 812.22815 291.1
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