CID 76316105

Penitrem c

Structural Information

Molecular Formula
C37H44ClNO4
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=C6[C@H]4OC([C@H]7C[C@H]8[C@@H]7C9=C6C(=CC(=C9CC8=C)Cl)N5)(C)C)C)O)C)O
InChI
InChI=1S/C37H44ClNO4/c1-16(2)31-25(40)14-21-26(42-31)9-10-35(6)36(7)20(8-11-37(21,35)41)32-30-29-24(39-33(30)36)15-23(38)19-12-17(3)18-13-22(27(18)28(19)29)34(4,5)43-32/h14-15,18,20,22,25-27,31-32,39-41H,1,3,8-13H2,2,4-7H3/t18-,20+,22+,25-,26+,27+,31-,32+,35-,36-,37-/m1/s1
InChIKey
BVVRIERIEDMORG-UWOVGSIKSA-N
Compound name
(1S,2R,5S,8R,9R,11S,14R,15S,24S,26S,27S)-20-chloro-14,15,32,32-tetramethyl-23-methylidene-9-prop-1-en-2-yl-10,31-dioxa-17-azanonacyclo[24.4.2.02,15.05,14.06,11.016,30.018,29.021,28.024,27]dotriaconta-6,16(30),18,20,28-pentaene-5,8-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

7
Patents

601.2959 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.30318 256.6
[M+Na]+ 624.28512 259.7
[M-H]- 600.28862 256.7
[M+NH4]+ 619.32972 260.4
[M+K]+ 640.25906 256.5
[M+H-H2O]+ 584.29316 247.6
[M+HCOO]- 646.29410 248.5
[M+CH3COO]- 660.30975 253.0
[M+Na-2H]- 622.27057 244.7
[M]+ 601.29535 258.4
[M]- 601.29645 258.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.