CID 5480373

Bmy-28749

Structural Information

Molecular Formula
C36H38N2O14
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](C)C(=O)OC)C)O)C(=O)C6=C(C4=O)C(=CC(=C6)OC)O)O)O)O)NC
InChI
InChI=1S/C36H38N2O14/c1-11-7-18-23(29(43)20(11)34(47)38-12(2)35(48)50-6)22-16(28(42)33(18)52-36-32(46)31(45)25(37-4)13(3)51-36)10-17-24(30(22)44)27(41)15-8-14(49-5)9-19(39)21(15)26(17)40/h7-10,12-13,25,28,31-33,36-37,39,42-46H,1-6H3,(H,38,47)/t12-,13-,25+,28+,31+,32-,33+,36+/m1/s1
InChIKey
YQCRQWCXQCBBPZ-DXTQRTNBSA-N
Compound name
methyl (2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-1,6,9,14-tetrahydroxy-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

1
References

0
Patents

722.2323 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.23958 263.0
[M+Na]+ 745.22152 267.5
[M-H]- 721.22502 261.8
[M+NH4]+ 740.26612 265.6
[M+K]+ 761.19546 260.8
[M+H-H2O]+ 705.22956 252.5
[M+HCOO]- 767.23050 266.9
[M+CH3COO]- 781.24615 270.2
[M+Na-2H]- 743.20697 289.2
[M]+ 722.23175 283.9
[M]- 722.23285 283.9
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.