CID 101135270

Mogroside i a1

Structural Information

Molecular Formula
C36H62O9
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@H]2CC[C@@]3([C@@]2(C[C@H]([C@@]4([C@H]3CC=C5[C@H]4CC[C@@H](C5(C)C)O)C)O)C)C
InChI
InChI=1S/C36H62O9/c1-19(9-14-27(33(4,5)43)45-31-30(42)29(41)28(40)23(18-37)44-31)20-15-16-34(6)24-12-10-21-22(11-13-25(38)32(21,2)3)36(24,8)26(39)17-35(20,34)7/h10,19-20,22-31,37-43H,9,11-18H2,1-8H3/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29+,30-,31+,34+,35-,36+/m1/s1
InChIKey
UNCMRQFSKAVFQU-QZGPORMMSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.4394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 252.8
[M+Na]+ 661.42862 252.0
[M-H]- 637.43212 249.4
[M+NH4]+ 656.47322 260.8
[M+K]+ 677.40256 251.3
[M+H-H2O]+ 621.43666 251.0
[M+HCOO]- 683.43760 240.2
[M+CH3COO]- 697.45325 263.6
[M+Na-2H]- 659.41407 265.7
[M]+ 638.43885 249.1
[M]- 638.43995 249.1
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.