CID 156105

Janthitrem b

Structural Information

Molecular Formula
C37H47NO5
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=CC7=C(C=C6N5)C8=CC(OC([C@H]8[C@@H]7O)(C)C)(C)C)C)O)C)O
InChI
InChI=1S/C37H47NO5/c1-18(2)31-27(39)16-25-28(42-31)10-11-35(7)36(8)19(9-12-37(25,35)41)13-23-21-14-22-20(15-26(21)38-32(23)36)24-17-33(3,4)43-34(5,6)29(24)30(22)40/h14-17,19,27-31,38-41H,1,9-13H2,2-8H3/t19-,27+,28-,29+,30+,31+,35+,36+,37+/m0/s1
InChIKey
FYYNBFCZCKFSKS-QSDHUPEDSA-N
Compound name
(2S,3R,6S,8R,9R,12S,15S,21S,22R)-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),10,18,20(28),26,29-hexaene-9,12,21-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

9
Patents

585.3454 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.35268 238.1
[M+Na]+ 608.33462 247.5
[M-H]- 584.33812 242.0
[M+NH4]+ 603.37922 256.5
[M+K]+ 624.30856 239.5
[M+H-H2O]+ 568.34266 230.1
[M+HCOO]- 630.34360 232.6
[M+CH3COO]- 644.35925 242.3
[M+Na-2H]- 606.32007 232.0
[M]+ 585.34485 238.1
[M]- 585.34595 238.1
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