CID 461379

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-9,24,27-triisopropyl-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-15,18-disec-butyl-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethyl acetate

Structural Information

Molecular Formula
C59H95N9O14
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N2CCCC[C@H]2C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CCOC(=O)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C59H95N9O14/c1-19-36(9)49-51(71)60-32-45(70)64(14)47(34(5)6)52(72)61-42(31-40-24-26-41(80-18)27-25-40)59(79)82-38(11)54(74)68-29-22-21-23-44(68)56(76)65(15)48(35(7)8)53(73)62-46(33(3)4)57(77)63(13)43(28-30-81-39(12)69)55(75)67(17)50(37(10)20-2)58(78)66(49)16/h24-27,33-38,42-44,46-50H,19-23,28-32H2,1-18H3,(H,60,71)(H,61,72)(H,62,73)/t36?,37?,38-,42+,43+,44+,46+,47+,48+,49+,50+/m1/s1
InChIKey
VRLRRLOWHSSGEJ-MISQAWQJSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-6-[(4-methoxyphenyl)methyl]-3,10,16,19,22,28-hexamethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-9,24,27-tri(propan-2-yl)-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1153.6998 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1154.7071 331.8
[M+Na]+ 1176.6890 333.6
[M-H]- 1152.6925 321.8
[M+NH4]+ 1171.7336 327.6
[M+K]+ 1192.6630 300.1
[M+H-H2O]+ 1136.6971 302.5
[M+HCOO]- 1198.6980 327.4
[M+CH3COO]- 1212.7137 329.0
[M+Na-2H]- 1174.6745 335.7
[M]+ 1153.6993 340.1
[M]- 1153.7003 340.1
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.