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

33
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

literature stripe

Patent stripe

patents stripe