CID 171990315

Pemukainalide a

Structural Information

Molecular Formula
C48H72N6O10
SMILES
C[C@H]1C(=O)N2CCC[C@@H]2C(=O)N3CCC[C@@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@H](C(C(=O)N[C@@H](C(=O)N([C@H](C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC=C)CC4=CC=CC=C4)C(C)C
InChI
InChI=1S/C48H72N6O10/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/h12,14,16-17,20-21,28-31,33-39H,1,13,15,18-19,22-27H2,2-11H3,(H,49,56)(H,50,55)(H,51,62)/t31-,33-,34+,35+,36-,37-,38+,39-/m0/s1
InChIKey
IEHKFFZQIJHYPK-GJGCBWQOSA-N
Compound name
(3R,9S,12S,15R,19S,22S,25S,28R)-22-benzyl-9,13,18,18-tetramethyl-19-pent-4-enyl-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

892.531 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.53828 280.2
[M+Na]+ 915.52022 283.7
[M-H]- 891.52372 272.3
[M+NH4]+ 910.56482 278.0
[M+K]+ 931.49416 264.4
[M+H-H2O]+ 875.52826 254.3
[M+HCOO]- 937.52920 278.9
[M+CH3COO]- 951.54485 281.7
[M+Na-2H]- 913.50567 281.8
[M]+ 892.53045 286.6
[M]- 892.53155 286.6
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.