CID 6918233

Bms-181184

Structural Information

Molecular Formula
C39H41NO20
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[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O
InChI
InChI=1S/C39H41NO20/c1-10-4-16-23(30(49)20(10)36(53)40-17(8-41)37(54)55)22-14(7-15-24(31(22)50)27(46)13-5-12(56-3)6-18(42)21(13)26(15)45)28(47)34(16)59-39-33(52)35(25(44)11(2)58-39)60-38-32(51)29(48)19(43)9-57-38/h4-7,11,17,19,25,28-29,32-35,38-39,41-44,47-52H,8-9H2,1-3H3,(H,40,53)(H,54,55)/t11-,17-,19-,25+,28+,29+,32-,33-,34+,35+,38+,39+/m1/s1
InChIKey
AXPBRQZJFXIYTD-XCXKMOQISA-N
Compound name
(2R)-2-[[(5S,6S)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-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]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

26
Patents

843.22217 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 844.22945 278.2
[M+Na]+ 866.21139 281.3
[M-H]- 842.21489 277.2
[M+NH4]+ 861.25599 280.3
[M+K]+ 882.18533 276.8
[M+H-H2O]+ 826.21943 271.2
[M+HCOO]- 888.22037 281.3
[M+CH3COO]- 902.23602 284.2
[M+Na-2H]- 864.19684 304.2
[M]+ 843.22162 293.7
[M]- 843.22272 293.7
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