CID 91820553

Lolitriol

Structural Information

Molecular Formula
C37H49NO7
SMILES
C[C@]12CC[C@H]3C4([C@@]1(CC[C@@H]5[C@@]2(C6=C(C5)C7=C(N6)C=CC8=C7CC9C(C8=O)C(OC9(C)C)(C)C)C)O)C(O4)C([C@H](O3)C(C)(C)O)O
InChI
InChI=1S/C37H49NO7/c1-31(2,41)29-27(40)30-37(44-30)23(43-29)12-13-34(7)35(8)17(11-14-36(34,37)42)15-20-24-19-16-21-25(33(5,6)45-32(21,3)4)26(39)18(19)9-10-22(24)38-28(20)35/h9-10,17,21,23,25,27,29-30,38,40-42H,11-16H2,1-8H3/t17-,21?,23-,25?,27?,29-,30?,34+,35+,36-,37?/m0/s1
InChIKey
GIHSQRKLXKCZNX-KDOSGZHQSA-N
Compound name
(2S,3R,6S,8S,13S,16S)-9,13-dihydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,11,24-trioxa-32-azanonacyclo[16.14.0.02,16.03,13.06,12.010,12.019,31.020,28.022,26]dotriaconta-1(18),19(31),20(28),29-tetraen-27-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

619.3509 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.35818 229.2
[M+Na]+ 642.34012 238.8
[M-H]- 618.34362 233.5
[M+NH4]+ 637.38472 242.0
[M+K]+ 658.31406 236.4
[M+H-H2O]+ 602.34816 225.1
[M+HCOO]- 664.34910 216.6
[M+CH3COO]- 678.36475 233.0
[M+Na-2H]- 640.32557 261.8
[M]+ 619.35035 235.3
[M]- 619.35145 235.3
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.