CID 91819903

20,21-diprenylterpendole c

Structural Information

Molecular Formula
C42H57NO5
SMILES
CC(=CCC1=C(C2=C(C=C1)NC3=C2C[C@H]4[C@]3([C@]5(CC[C@H]6C7([C@@]5(CC4)O)C(O7)C8[C@H](O6)C(OC(O8)C=C(C)C)(C)C)C)C)CC=C(C)C)C
InChI
InChI=1S/C42H57NO5/c1-23(2)11-13-26-14-16-30-33(28(26)15-12-24(3)4)29-22-27-17-20-41(44)39(9,40(27,10)35(29)43-30)19-18-31-42(41)37(48-42)34-36(45-31)38(7,8)47-32(46-34)21-25(5)6/h11-12,14,16,21,27,31-32,34,36-37,43-44H,13,15,17-20,22H2,1-10H3/t27-,31-,32?,34?,36-,37?,39+,40+,41-,42?/m0/s1
InChIKey
HXQRMKPANJZAHF-BJSYFTKBSA-N
Compound name
(1R,2S,13S,16S,25S,27S)-1,2,24,24-tetramethyl-8,9-bis(3-methylbut-2-enyl)-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5(10),6,8-tetraen-16-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

655.42365 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.43093 250.4
[M+Na]+ 678.41287 260.6
[M+NH4]+ 673.45747 263.4
[M+K]+ 694.38681 250.4
[M-H]- 654.41637 263.8
[M+Na-2H]- 676.39832 250.0
[M]+ 655.42310 257.8
[M]- 655.42420 257.8
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.