CID 461385

Allyl 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]acetate

Structural Information

Molecular Formula
C62H97N9O14
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)OCC=C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OCC=C)C(C)C)C
InChI
InChI=1S/C62H97N9O14/c1-19-31-83-43-28-26-42(27-29-43)33-44-62(82)85-41(13)57(77)71-30-24-23-25-45(71)58(78)68(16)51(38(9)10)56(76)65-49(36(5)6)60(80)66(14)46(34-48(73)84-32-20-2)59(79)70(18)53(40(12)22-4)61(81)69(17)52(39(11)21-3)54(74)63-35-47(72)67(15)50(37(7)8)55(75)64-44/h19-20,26-29,36-41,44-46,49-53H,1-2,21-25,30-35H2,3-18H3,(H,63,74)(H,64,75)(H,65,76)/t39?,40?,41-,44+,45+,46+,49+,50+,51+,52+,53+/m1/s1
InChIKey
NABNMZWGYIVVRD-ILUKDDESSA-N
Compound name
prop-2-enyl 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]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1191.7155 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1192.7228 336.8
[M+Na]+ 1214.7047 338.4
[M-H]- 1190.7082 327.0
[M+NH4]+ 1209.7493 332.5
[M+K]+ 1230.6787 304.6
[M+H-H2O]+ 1174.7128 307.3
[M+HCOO]- 1236.7137 332.2
[M+CH3COO]- 1250.7294 333.7
[M+Na-2H]- 1212.6902 340.8
[M]+ 1191.7150 345.0
[M]- 1191.7160 345.0
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.