CID 11947793

Lolitrem b

Structural Information

Molecular Formula
C42H55NO7
SMILES
CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=C(N7)C=CC9=C8C[C@@H]3[C@@H](C9=O)C(OC3(C)C)(C)C)C)O)C)O[C@@H]2C(O1)(C)C)C
InChI
InChI=1S/C42H55NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,17,21,25,27-28,30,32,34-35,43,45H,13-16,18-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChIKey
HGBZMCXKHKZYBF-WZGHVFPCSA-N
Compound name
(1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylprop-1-enyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

53
References

143
Patents

685.3978 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.40508 259.3
[M+Na]+ 708.38702 263.6
[M-H]- 684.39052 259.0
[M+NH4]+ 703.43162 261.6
[M+K]+ 724.36096 262.8
[M+H-H2O]+ 668.39506 221.0
[M+HCOO]- 730.39600 263.0
[M+CH3COO]- 744.41165 266.1
[M+Na-2H]- 706.37247 269.8
[M]+ 685.39725 268.2
[M]- 685.39835 268.2
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