CID 172866619

131929-64-1

Structural Information

Molecular Formula
C40H63NO10
SMILES
C[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@H]4C[C@@H](C[C@@H]4C=C[C@@H]3[C@@H]2CC(=O)O1)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C
InChI
InChI=1S/C40H63NO10/c1-21-11-10-12-33(51-35-16-15-32(41(5)6)23(3)48-35)22(2)36(43)31-19-29-27(30(31)20-34(42)47-21)14-13-25-17-26(18-28(25)29)50-40-39(46-9)38(45-8)37(44-7)24(4)49-40/h13-14,19,21-30,32-33,35,37-40H,10-12,15-18,20H2,1-9H3/t21-,22+,23+,24-,25-,26+,27-,28-,29+,30-,32-,33-,35-,37-,38+,39+,40-/m0/s1
InChIKey
UIAITJJURURSIS-ZYLZKVBSSA-N
Compound name
(1S,2S,5R,7R,9S,10S,14R,15S,19S)-15-[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy-14,19-dimethyl-7-[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.4452 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.45248 267.4
[M+Na]+ 740.43442 264.9
[M-H]- 716.43792 277.1
[M+NH4]+ 735.47902 265.0
[M+K]+ 756.40836 268.2
[M+H-H2O]+ 700.44246 265.9
[M+HCOO]- 762.44340 265.6
[M+CH3COO]- 776.45905 291.0
[M+Na-2H]- 738.41987 251.7
[M]+ 717.44465 266.8
[M]- 717.44575 266.8
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.