CID 461579

Bmy 28946

Structural Information

Molecular Formula
C36H38N2O15
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@H](CO)C(=O)O)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)N(C)C
InChI
InChI=1S/C36H38N2O15/c1-11-6-17-23(29(44)20(11)34(48)37-18(10-39)35(49)50)22-15(28(43)33(17)53-36-32(47)31(46)25(38(3)4)12(2)52-36)9-16-24(30(22)45)27(42)14-7-13(51-5)8-19(40)21(14)26(16)41/h6-9,12,18,25,28,31-33,36,39-40,43-47H,10H2,1-5H3,(H,37,48)(H,49,50)/t12-,18-,25+,28+,31+,32-,33+,36+/m1/s1
InChIKey
ZAQHGXRGCJLEPS-PJKLZITJSA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5,6-dihydrobenzo[a]tetracene-2-carbonyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

738.22723 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.23451 265.1
[M+Na]+ 761.21645 269.1
[M-H]- 737.21995 264.7
[M+NH4]+ 756.26105 267.8
[M+K]+ 777.19039 262.8
[M+H-H2O]+ 721.22449 254.4
[M+HCOO]- 783.22543 269.0
[M+CH3COO]- 797.24108 272.3
[M+Na-2H]- 759.20190 292.0
[M]+ 738.22668 286.8
[M]- 738.22778 286.8
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.