CID 185062

Janthitrem g

Structural Information

Molecular Formula
C39H51NO6
SMILES
CC(=O)O[C@@H]1C=C2[C@H](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[C@@H]1C(C)(C)O
InChI
InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3/t22-,27-,30-,31+,33-,37+,38+,39+/m0/s1
InChIKey
PGYSJEQVCATFBQ-HNUHRZRSSA-N
Compound name
[(2S,3R,6S,8S,9R,12S,15S,22S)-12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-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-hexaen-9-yl] acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

38
Patents

629.37164 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.37892 248.1
[M+Na]+ 652.36086 255.7
[M-H]- 628.36436 252.3
[M+NH4]+ 647.40546 264.9
[M+K]+ 668.33480 250.2
[M+H-H2O]+ 612.36890 240.5
[M+HCOO]- 674.36984 241.8
[M+CH3COO]- 688.38549 251.6
[M+Na-2H]- 650.34631 244.5
[M]+ 629.37109 250.5
[M]- 629.37219 250.5
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