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]+ 718.452476 267.4
[M+Na]+ 740.434418 264.9
[M-H]- 716.437924 277.1
[M+NH4]+ 735.479023 265.0
[M+K]+ 756.408358 268.2
[M+H-H2O]+ 700.442460 265.9
[M+HCOO]- 762.443401 265.6
[M+CH3COO]- 776.459051 291.0
[M+Na-2H]- 738.419866 251.7
[M]+ 717.44465142 266.8
[M]- 717.44574858 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.