CID 461386

2-[(3r,6s,9s,15s,18s,21s,24s,27s,30s)-6-[(4-allyloxyphenyl)methyl]-9,24,27-triisopropyl-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]acetic acid

Structural Information

Molecular Formula
C59H93N9O14
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)CC(=O)O)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OCC=C)C(C)C)C
InChI
InChI=1S/C59H93N9O14/c1-18-29-81-40-26-24-39(25-27-40)30-41-59(80)82-38(12)54(75)68-28-22-21-23-42(68)55(76)65(15)48(35(8)9)53(74)62-46(33(4)5)57(78)63(13)43(31-45(70)71)56(77)67(17)50(37(11)20-3)58(79)66(16)49(36(10)19-2)51(72)60-32-44(69)64(14)47(34(6)7)52(73)61-41/h18,24-27,33-38,41-43,46-50H,1,19-23,28-32H2,2-17H3,(H,60,72)(H,61,73)(H,62,74)(H,70,71)/t36?,37?,38-,41+,42+,43+,46+,47+,48+,49+,50+/m1/s1
InChIKey
CWKFEXVBLITVNL-VFWMMGOZSA-N
Compound name
2-[(3R,6S,9S,15S,18S,21S,24S,27S,30S)-15,18-di(butan-2-yl)-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)-6-[(4-prop-2-enoxyphenyl)methyl]-4-oxa-1,7,10,13,16,19,22,25,28-nonazabicyclo[28.4.0]tetratriacontan-21-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1151.6842 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1152.6915 330.6
[M+Na]+ 1174.6734 332.1
[M-H]- 1150.6769 320.5
[M+NH4]+ 1169.7180 326.2
[M+K]+ 1190.6474 299.1
[M+H-H2O]+ 1134.6815 301.1
[M+HCOO]- 1196.6824 326.1
[M+CH3COO]- 1210.6981 327.7
[M+Na-2H]- 1172.6589 334.4
[M]+ 1151.6837 338.5
[M]- 1151.6847 338.5
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.