CID 11814263

64947-41-7

Structural Information

Molecular Formula
C29H35NO15
SMILES
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@H]3[C@H](C=C4)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI
InChI=1S/C29H35NO15/c1-30-7-6-29-10-3-5-13(42-28-20(36)16(32)18(34)23(45-28)26(39)40)24(29)43-21-12(4-2-9(14(21)29)8-11(10)30)41-27-19(35)15(31)17(33)22(44-27)25(37)38/h2-5,10-11,13,15-20,22-24,27-28,31-36H,6-8H2,1H3,(H,37,38)(H,39,40)/t10-,11+,13-,15-,16-,17-,18-,19+,20+,22-,23-,24-,27+,28+,29-/m0/s1
InChIKey
YQLJMXCBZXPULR-OUPJPUQNSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

27
Patents

637.2007 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.20798 238.9
[M+Na]+ 660.18992 238.9
[M-H]- 636.19342 232.6
[M+NH4]+ 655.23452 238.9
[M+K]+ 676.16386 241.0
[M+H-H2O]+ 620.19796 233.0
[M+HCOO]- 682.19890 240.7
[M+CH3COO]- 696.21455 244.7
[M+Na-2H]- 658.17537 255.7
[M]+ 637.20015 244.8
[M]- 637.20125 244.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe