CID 14488062

Orb3132275

Structural Information

Molecular Formula
C42H62O16
SMILES
CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H]([C@@]6(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C
InChI
InChI=1S/C42H62O16/c1-18-6-7-21(54-34(18)51)19(2)20-10-12-39(4)23-8-9-24-40(5,37(52)53)25(11-13-41(24)17-42(23,41)15-14-38(20,39)3)56-36-32(29(47)28(46)31(57-36)33(49)50)58-35-30(48)27(45)26(44)22(16-43)55-35/h6,19-32,35-36,43-48H,7-17H2,1-5H3,(H,49,50)(H,52,53)/t19-,20+,21-,22+,23-,24-,25-,26+,27-,28-,29-,30+,31-,32+,35-,36+,38+,39-,40-,41+,42-/m0/s1
InChIKey
HMQKXUDOQSFWTG-YAQHSBSXSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-7-carboxy-7,12,16-trimethyl-15-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

822.4038 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.411076 270.1
[M+Na]+ 845.393018 273.3
[M-H]- 821.396524 268.2
[M+NH4]+ 840.437623 271.1
[M+K]+ 861.366958 267.4
[M+H-H2O]+ 805.401060 259.3
[M+HCOO]- 867.402001 272.4
[M+CH3COO]- 881.417651 275.5
[M+Na-2H]- 843.378466 292.8
[M]+ 822.40325142 275.6
[M]- 822.40434858 275.6
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.