CID 171990448

(3r,9s,12s,15r,19s,22s,25s,28r)-22-benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-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

Structural Information

Molecular Formula
C48H70N6O10
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/C48H70N6O10/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/h1,14,16-17,20-21,28-31,33-39H,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
VFAWODJDLPZXDS-GJGCBWQOSA-N
Compound name
(3R,9S,12S,15R,19S,22S,25S,28R)-22-benzyl-9,13,18,18-tetramethyl-19-pent-4-ynyl-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

890.5153 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.52258 292.8
[M+Na]+ 913.50452 294.9
[M-H]- 889.50802 279.8
[M+NH4]+ 908.54912 288.9
[M+K]+ 929.47846 276.8
[M+H-H2O]+ 873.51256 267.6
[M+HCOO]- 935.51350 289.5
[M+CH3COO]- 949.52915 291.9
[M+Na-2H]- 911.48997 291.7
[M]+ 890.51475 296.4
[M]- 890.51585 296.4
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.