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]+ 518.20208 207.8
[M+Na]+ 540.18402 211.6
[M-H]- 516.18752 211.4
[M+NH4]+ 535.22862 211.0
[M+K]+ 556.15796 210.7
[M+H-H2O]+ 500.19206 201.7
[M+HCOO]- 562.19300 202.1
[M+CH3COO]- 576.20865 211.6
[M+Na-2H]- 538.16947 207.0
[M]+ 517.19425 210.0
[M]- 517.19535 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.