CID 71750923

76630-71-2

Structural Information

Molecular Formula
C26H31NO10
SMILES
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O5)O
InChI
InChI=1S/C26H31NO10/c28-13-5-6-26(34)15-9-12-3-4-14(35-24-19(31)17(29)18(30)21(37-24)23(32)33)20-16(12)25(26,22(13)36-20)7-8-27(15)10-11-1-2-11/h3-4,11,15,17-19,21-22,24,29-31,34H,1-2,5-10H2,(H,32,33)/t15-,17+,18+,19-,21+,22+,24-,25+,26-/m1/s1
InChIKey
KCSKQJYZSCIQRR-ODTDCTFRSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

517.1948 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.202076 207.8
[M+Na]+ 540.184018 211.6
[M-H]- 516.187524 211.4
[M+NH4]+ 535.228623 211.0
[M+K]+ 556.157958 210.7
[M+H-H2O]+ 500.192060 201.7
[M+HCOO]- 562.193001 202.1
[M+CH3COO]- 576.208651 211.6
[M+Na-2H]- 538.169466 207.0
[M]+ 517.19425142 210.0
[M]- 517.19534858 210.0
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.