CID 156106

Janthitrem c

Structural Information

Molecular Formula
C37H47NO4
SMILES
CC(=C)[C@@H]1[C@@H](C=C2[C@@H](O1)CC[C@]3([C@]2(CC[C@@H]4[C@@]3(C5=C(C4)C6=C(N5)C=C7C(=C6)C[C@H]8C7=CC(OC8(C)C)(C)C)C)O)C)O
InChI
InChI=1S/C37H47NO4/c1-19(2)31-29(39)17-27-30(41-31)10-11-35(7)36(8)21(9-12-37(27,35)40)15-24-23-13-20-14-26-25(18-33(3,4)42-34(26,5)6)22(20)16-28(23)38-32(24)36/h13,16-18,21,26,29-31,38-40H,1,9-12,14-15H2,2-8H3/t21-,26-,29+,30-,31+,35+,36+,37+/m0/s1
InChIKey
HVLXXQDJGPKVMK-NCVKUBNTSA-N
Compound name
(2S,3R,6S,8R,9R,12S,15S,22S)-2,3,23,23,25,25-hexamethyl-8-prop-1-en-2-yl-7,24-dioxa-31-azaoctacyclo[15.14.0.02,15.03,12.06,11.018,30.020,28.022,27]hentriaconta-1(17),10,18(30),19,26,28-hexaene-9,12-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

11
Patents

569.3505 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.35778 235.3
[M+Na]+ 592.33972 244.7
[M-H]- 568.34322 240.1
[M+NH4]+ 587.38432 254.8
[M+K]+ 608.31366 236.0
[M+H-H2O]+ 552.34776 226.0
[M+HCOO]- 614.34870 231.3
[M+CH3COO]- 628.36435 239.9
[M+Na-2H]- 590.32517 228.9
[M]+ 569.34995 234.7
[M]- 569.35105 234.7
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