CID 46851022

D-glucoside, 3-deoxy

Structural Information

Molecular Formula
C39H63NO9
SMILES
CC(=C)[C@@H]1CC[C@]2(C1C3CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)CN(C6[C@@H](C[C@@H]([C@H](O6)CO)O)O)OC)C)C(=O)O
InChI
InChI=1S/C39H63NO9/c1-22(2)23-11-16-39(34(45)46)18-17-37(6)24(32(23)39)9-10-29-36(5)14-13-30(35(3,4)28(36)12-15-38(29,37)7)49-31(44)20-40(47-8)33-26(43)19-25(42)27(21-41)48-33/h23-30,32-33,41-43H,1,9-21H2,2-8H3,(H,45,46)/t23-,24?,25-,26+,27+,28?,29?,30-,32?,33?,36-,37+,38+,39-/m0/s1
InChIKey
UOYPPMPOAIOFBS-KCAHYUKCSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[[(3R,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-methoxyamino]acetyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

689.45026 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.45754 255.2
[M+Na]+ 712.43948 252.7
[M-H]- 688.44298 254.8
[M+NH4]+ 707.48408 264.6
[M+K]+ 728.41342 252.9
[M+H-H2O]+ 672.44752 250.2
[M+HCOO]- 734.44846 243.5
[M+CH3COO]- 748.46411 280.2
[M+Na-2H]- 710.42493 287.7
[M]+ 689.44971 249.7
[M]- 689.45081 249.7
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

No patent data available for this compound.