CID 164511821

(2s,8s,14r,17s,25s,28r,29s)-2,8-bis[(2r)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone

Structural Information

Molecular Formula
C50H80N8O12
SMILES
CC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@@H](C(=O)N([C@H](C(=O)NC(C(=O)C(C(=O)N[C@H](C(=O)N1)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)[C@H](C)CC)C)[C@H](C)CC)C
InChI
InChI=1S/C50H80N8O12/c1-17-28(6)40-45(64)51-25-37(59)57(14)39(27(4)5)47(66)56(13)36(24-33-20-22-34(69-16)23-21-33)44(63)53-31(9)42(61)50(11,12)49(68)54-32(10)43(62)55-35(19-3)30(8)48(67)70-41(29(7)18-2)46(65)52-26-38(60)58(40)15/h20-23,27-32,35-36,39-41H,17-19,24-26H2,1-16H3,(H,51,64)(H,52,65)(H,53,63)(H,54,68)(H,55,62)/t28-,29-,30+,31?,32+,35-,36+,39-,40+,41+/m1/s1
InChIKey
KDZUJZSBNBCYEK-HTGSCZDBSA-N
Compound name
(2S,8S,14R,17S,25S,28R,29S)-2,8-bis[(2R)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

984.5896 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.596876 296.3
[M+Na]+ 1007.578818 299.8
[M-H]- 983.582324 285.2
[M+NH4]+ 1002.623423 292.3
[M+K]+ 1023.552758 266.7
[M+H-H2O]+ 967.586860 267.0
[M+HCOO]- 1029.587801 292.9
[M+CH3COO]- 1043.603451 295.5
[M+Na-2H]- 1005.564266 300.7
[M]+ 984.58905142 300.9
[M]- 984.59014858 300.9
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

No patent data available for this compound.