CID 197223

Brn 6263205

Structural Information

Molecular Formula
C45H70O15
SMILES
CC[C@@H]([C@@]1(C[C@@H]([C@H](O1)[C@H]2C[C@@H]([C@@H](O2)[C@@]3([C@H](CC(O3)C4(C(CC5(O4)CC(C(C(O5)CC(C(C)(C(=O)O)O)OC(=O)C6=C(C=C(C=C6C)OC)O)C)O)C)C)OC)C)C)C)C)O
InChI
InChI=1S/C45H70O15/c1-13-32(48)41(7)19-24(4)37(59-41)31-15-23(3)38(55-31)44(10)34(54-12)18-35(58-44)43(9)25(5)20-45(60-43)21-29(47)26(6)30(57-45)17-33(42(8,52)40(50)51)56-39(49)36-22(2)14-27(53-11)16-28(36)46/h14,16,23-26,29-35,37-38,46-48,52H,13,15,17-21H2,1-12H3,(H,50,51)/t23-,24-,25?,26?,29?,30?,31+,32-,33?,34-,35?,37-,38+,41-,42?,43?,44-,45?/m0/s1
InChIKey
SGLQOFJJLQBZBE-MSFHLGAUSA-N
Compound name
2-hydroxy-4-[7-hydroxy-2-[(4S,5S)-5-[(2R,3S,5R)-5-[(2S,3S,5S)-5-[(1S)-1-hydroxypropyl]-3,5-dimethyloxolan-2-yl]-3-methyloxolan-2-yl]-4-methoxy-5-methyloxolan-2-yl]-2,3,8-trimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

850.4715 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.47878 263.3
[M+Na]+ 873.46072 266.5
[M-H]- 849.46422 269.7
[M+NH4]+ 868.50532 267.3
[M+K]+ 889.43466 270.8
[M+H-H2O]+ 833.46876 257.1
[M+HCOO]- 895.46970 268.3
[M+CH3COO]- 909.48535 271.4
[M+Na-2H]- 871.44617 282.6
[M]+ 850.47095 274.9
[M]- 850.47205 274.9
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