CID 166509683

Luna18

Structural Information

Molecular Formula
C73H105F5N12O12
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N2CC[C@H]2C(=O)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NC4(CCCC4)C(=O)N([C@H](C(=O)N([C@@H](CC(=O)N([C@H](C(=O)N1)CC(C)C)C)C(=O)N(C)C)C)C5CCCC5)C)CCC6=CC(=C(C(=C6)F)C(F)(F)F)F)C)CC7=CC=C(C=C7)C)CC)C)C
InChI
InChI=1S/C73H105F5N12O12/c1-15-44(6)60-69(100)84(11)45(7)64(95)90-35-31-53(90)68(99)88(16-2)56(39-46-27-25-43(5)26-28-46)67(98)83(10)41-57(91)79-51(30-29-47-37-49(74)59(50(75)38-47)73(76,77)78)65(96)89-34-21-24-52(89)63(94)81-72(32-19-20-33-72)71(102)87(14)61(48-22-17-18-23-48)70(101)86(13)55(66(97)82(8)9)40-58(92)85(12)54(36-42(3)4)62(93)80-60/h25-28,37-38,42,44-45,48,51-56,60-61H,15-24,29-36,39-41H2,1-14H3,(H,79,91)(H,80,93)(H,81,94)/t44-,45-,51-,52-,53-,54-,55-,56-,60-,61-/m0/s1
InChIKey
ZQVKVYRBKAEFPD-DEBTURSASA-N
Compound name
(3S,9S,12S,17S,20S,23S,27S,30S,36S)-20-[(2S)-butan-2-yl]-30-cyclopentyl-3-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-10-ethyl-N,N,7,17,18,24,28,31-octamethyl-9-[(4-methylphenyl)methyl]-23-(2-methylpropyl)-2,5,8,11,16,19,22,25,29,32,35-undecaoxospiro[1,4,7,10,15,18,21,24,28,31,34-undecazatricyclo[34.3.0.012,15]nonatriacontane-33,1'-cyclopentane]-27-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1436.7896 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1437.7969 343.6
[M+Na]+ 1459.7788 350.8
[M-H]- 1435.7823 336.1
[M+NH4]+ 1454.8234 341.6
[M+K]+ 1475.7528 324.0
[M+H-H2O]+ 1419.7869 313.0
[M+HCOO]- 1481.7878 340.9
[M+CH3COO]- 1495.8035 341.7
[M+Na-2H]- 1457.7643 339.8
[M]+ 1436.7891 353.9
[M]- 1436.7901 353.9
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

patents stripe