CID 171120742

Officinoterpenoside a2

Structural Information

Molecular Formula
C32H48O15
SMILES
CC(CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@]4(CC[C@@H](C([C@@H]4CC2=O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O
InChI
InChI=1S/C32H48O15/c1-12(35)7-13-8-14-15(36)9-18-31(2,3)19(46-29-26(42)24(40)21(37)16(10-33)44-29)5-6-32(18,4)20(14)23(39)28(13)47-30-27(43)25(41)22(38)17(11-34)45-30/h8,12,16-19,21-22,24-27,29-30,33-35,37-43H,5-7,9-11H2,1-4H3/t12?,16-,17-,18+,19+,21-,22-,24+,25+,26-,27-,29+,30+,32+/m1/s1
InChIKey
SDFTUBMKOBALJG-HUGGKZTASA-N
Compound name
(2S,4aS,10aR)-5-hydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-2,6-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2993 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.30658 240.4
[M+Na]+ 695.28852 243.4
[M-H]- 671.29202 235.3
[M+NH4]+ 690.33312 241.0
[M+K]+ 711.26246 237.3
[M+H-H2O]+ 655.29656 232.2
[M+HCOO]- 717.29750 242.9
[M+CH3COO]- 731.31315 246.9
[M+Na-2H]- 693.27397 265.7
[M]+ 672.29875 245.2
[M]- 672.29985 245.2
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

No patent data available for this compound.