CID 461688

148677-12-7

Structural Information

Molecular Formula
C37H40N2O16
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)N)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)NC
InChI
InChI=1S/C37H40N2O16/c1-10-5-16-22(29(46)19(10)35(38)50)21-14(8-15-23(30(21)47)26(43)13-6-12(51-4)7-17(40)20(13)25(15)42)27(44)33(16)54-37-32(49)34(24(39-3)11(2)53-37)55-36-31(48)28(45)18(41)9-52-36/h5-8,11,18,24,27-28,31-34,36-37,39-41,44-49H,9H2,1-4H3,(H2,38,50)/t11-,18-,24+,27+,28+,31-,32-,33+,34+,36+,37+/m1/s1
InChIKey
RLJOHMRQKZUCBC-KTAYBSJASA-N
Compound name
(5S,6S)-1,6,9,14-tetrahydroxy-5-[(2S,3R,4S,5S,6R)-3-hydroxy-6-methyl-5-(methylamino)-4-[(2S,3R,4S,5R)-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

1
References

0
Patents

768.2378 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.24508 267.9
[M+Na]+ 791.22702 272.2
[M-H]- 767.23052 264.9
[M+NH4]+ 786.27162 270.1
[M+K]+ 807.20096 268.5
[M+H-H2O]+ 751.23506 261.0
[M+HCOO]- 813.23600 271.3
[M+CH3COO]- 827.25165 274.5
[M+Na-2H]- 789.21247 295.1
[M]+ 768.23725 285.0
[M]- 768.23835 285.0
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

No patent data available for this compound.