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

literature stripe

Patent stripe

patents stripe