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 246.1
[M+Na]+ 678.41287 252.1
[M-H]- 654.41637 250.6
[M+NH4]+ 673.45747 253.0
[M+K]+ 694.38681 250.1
[M+H-H2O]+ 638.42091 238.7
[M+HCOO]- 700.42185 234.0
[M+CH3COO]- 714.43750 248.0
[M+Na-2H]- 676.39832 238.9
[M]+ 655.42310 250.6
[M]- 655.42420 250.6
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.