CID 46851021

D-alloside

Structural Information

Molecular Formula
C39H63NO10
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([C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)OC)C)C(=O)O
InChI
InChI=1S/C39H63NO10/c1-21(2)22-11-16-39(34(46)47)18-17-37(6)23(29(22)39)9-10-26-36(5)14-13-27(35(3,4)25(36)12-15-38(26,37)7)50-28(42)19-40(48-8)33-32(45)31(44)30(43)24(20-41)49-33/h22-27,29-33,41,43-45H,1,9-20H2,2-8H3,(H,46,47)/t22-,23?,24+,25?,26?,27-,29?,30+,31+,32+,33+,36-,37+,38+,39-/m0/s1
InChIKey
KRCLQJBBBGFWTC-UKYKATKUSA-N
Compound name
(1R,3aS,5aR,5bR,9S,11aR)-9-[2-[methoxy-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]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

17
Patents

705.4452 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.45248 267.6
[M+Na]+ 728.43442 269.9
[M-H]- 704.43792 265.8
[M+NH4]+ 723.47902 268.5
[M+K]+ 744.40836 262.7
[M+H-H2O]+ 688.44246 254.2
[M+HCOO]- 750.44340 269.8
[M+CH3COO]- 764.45905 282.6
[M+Na-2H]- 726.41987 289.0
[M]+ 705.44465 277.2
[M]- 705.44575 277.2
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