CID 171990345

Pemukainalide b

Structural Information

Molecular Formula
C48H74N6O10
SMILES
CCCCC[C@H]1C(C(=O)N[C@@H](C(=O)N([C@H](C(=O)O[C@H](C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC4=CC=CC=C4)C(C)C)C)C(C)C)C)C(C)C)(C)C
InChI
InChI=1S/C48H74N6O10/c1-12-13-15-24-36-48(9,10)47(62)51-38(29(4)5)44(59)52(11)39(30(6)7)46(61)63-31(8)42(57)54-26-19-23-35(54)43(58)53-25-18-22-34(53)40(55)50-37(28(2)3)41(56)49-33(45(60)64-36)27-32-20-16-14-17-21-32/h14,16-17,20-21,28-31,33-39H,12-13,15,18-19,22-27H2,1-11H3,(H,49,56)(H,50,55)(H,51,62)/t31-,33-,34+,35+,36-,37-,38+,39-/m0/s1
InChIKey
KNKBDURDKGXHDW-GJGCBWQOSA-N
Compound name
(3R,9S,12S,15R,19S,22S,25S,28R)-22-benzyl-9,13,18,18-tetramethyl-19-pentyl-12,15,25-tri(propan-2-yl)-10,20-dioxa-1,7,13,16,23,26-hexazatricyclo[26.3.0.03,7]hentriacontane-2,8,11,14,17,21,24,27-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.54663 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.55391 281.5
[M+Na]+ 917.53585 285.1
[M-H]- 893.53935 273.5
[M+NH4]+ 912.58045 279.3
[M+K]+ 933.50979 265.8
[M+H-H2O]+ 877.54389 255.6
[M+HCOO]- 939.54483 280.1
[M+CH3COO]- 953.56048 283.0
[M+Na-2H]- 915.52130 283.2
[M]+ 894.54608 287.9
[M]- 894.54718 287.9
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

No patent data available for this compound.