CID 6610243

Penitrem a

Structural Information

Molecular Formula
C37H44ClNO6
SMILES
CC(=C)[C@@H]1[C@@H]([C@@H]2[C@@]3(O2)[C@@H](O1)CC[C@]4([C@]3(CC[C@@H]5[C@@]4(C6=C7[C@H]5OC([C@H]8C[C@H]9[C@@]8(C1=C7C(=CC(=C1CC9=C)Cl)N6)O)(C)C)C)O)C)O
InChI
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3/t18-,19+,22+,23-,27-,28+,29-,31+,33+,34+,35-,36+,37-/m0/s1
InChIKey
JDUWHZOLEDOQSR-JKPSMKLGSA-N
Compound name
(1S,2R,5S,6S,8R,9S,10R,12S,15R,16S,25R,27S,28R)-21-chloro-15,16,33,33-tetramethyl-24-methylidene-10-prop-1-en-2-yl-7,11,32-trioxa-18-azadecacyclo[25.4.2.02,16.05,15.06,8.06,12.017,31.019,30.022,29.025,28]tritriaconta-17(31),19,21,29-tetraene-5,9,28-triol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

91
References

526
Patents

633.2857 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.29298 252.9
[M+Na]+ 656.27492 256.4
[M-H]- 632.27842 253.0
[M+NH4]+ 651.31952 255.0
[M+K]+ 672.24886 255.0
[M+H-H2O]+ 616.28296 245.1
[M+HCOO]- 678.28390 242.1
[M+CH3COO]- 692.29955 249.0
[M+Na-2H]- 654.26037 242.4
[M]+ 633.28515 256.8
[M]- 633.28625 256.8
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