CID 102139043

Mantuoluoside g

Structural Information

Molecular Formula
C35H54O11
SMILES
CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@@H](C=C5[C@@]4([C@H](C[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C)OC)C)CO
InChI
InChI=1S/C35H54O11/c1-16-18(14-36)10-24(45-32(16)42)17(2)21-6-7-22-28-23(8-9-34(21,22)3)35(4)19(12-25(28)43-5)11-20(13-27(35)38)44-33-31(41)30(40)29(39)26(15-37)46-33/h12,17,20-31,33,36-41H,6-11,13-15H2,1-5H3/t17-,20+,21+,22-,23-,24+,25+,26+,27-,28-,29+,30-,31+,33+,34+,35-/m0/s1
InChIKey
QGAQAXBOVALDHJ-RQQZRYFVSA-N
Compound name
(2R)-2-[(1S)-1-[(1S,3R,7S,8S,9S,10R,13R,14S,17R)-1-hydroxy-7-methoxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4-(hydroxymethyl)-5-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.36664 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.37392 252.3
[M+Na]+ 673.35586 255.2
[M-H]- 649.35936 247.7
[M+NH4]+ 668.40046 253.0
[M+K]+ 689.32980 252.7
[M+H-H2O]+ 633.36390 242.1
[M+HCOO]- 695.36484 254.6
[M+CH3COO]- 709.38049 269.8
[M+Na-2H]- 671.34131 272.4
[M]+ 650.36609 257.4
[M]- 650.36719 257.4
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.