CID 461376

N-(2-dimethylaminoethyl)-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]acetamide

Structural Information

Molecular Formula
C61H101N11O13
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)NCCN(C)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C61H101N11O13/c1-20-38(9)51-53(75)63-34-47(74)68(15)49(36(5)6)54(76)64-43(32-41-25-27-42(84-19)28-26-41)61(83)85-40(11)56(78)72-30-23-22-24-44(72)57(79)69(16)50(37(7)8)55(77)65-48(35(3)4)59(81)67(14)45(33-46(73)62-29-31-66(12)13)58(80)71(18)52(39(10)21-2)60(82)70(51)17/h25-28,35-40,43-45,48-52H,20-24,29-34H2,1-19H3,(H,62,73)(H,63,75)(H,64,76)(H,65,77)/t38?,39?,40-,43+,44+,45+,48+,49+,50+,51+,52+/m1/s1
InChIKey
AFJORMAYTIQKRM-PQVSINNZSA-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]-N-[2-(dimethylamino)ethyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1195.758 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1196.7653 347.5
[M+Na]+ 1218.7472 348.5
[M-H]- 1194.7507 338.0
[M+NH4]+ 1213.7918 343.4
[M+K]+ 1234.7212 316.7
[M+H-H2O]+ 1178.7553 317.1
[M+HCOO]- 1240.7562 342.7
[M+CH3COO]- 1254.7719 343.8
[M+Na-2H]- 1216.7327 355.6
[M]+ 1195.7575 359.1
[M]- 1195.7585 359.1
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.