CID 461377

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]-n-(trimethylsilylmethyl)acetamide

Structural Information

Molecular Formula
C61H102N10O13Si
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)NC[Si](C)(C)C)C)C(C)C)C(C)C)C)C)CC3=CC=C(C=C3)OC)C(C)C)C
InChI
InChI=1S/C61H102N10O13Si/c1-21-38(9)51-53(74)62-33-47(73)67(13)49(36(5)6)54(75)64-43(31-41-26-28-42(83-17)29-27-41)61(82)84-40(11)56(77)71-30-24-23-25-44(71)57(78)68(14)50(37(7)8)55(76)65-48(35(3)4)59(80)66(12)45(32-46(72)63-34-85(18,19)20)58(79)70(16)52(39(10)22-2)60(81)69(51)15/h26-29,35-40,43-45,48-52H,21-25,30-34H2,1-20H3,(H,62,74)(H,63,72)(H,64,75)(H,65,76)/t38?,39?,40-,43+,44+,45+,48+,49+,50+,51+,52+/m1/s1
InChIKey
PGYJGSIBXLYRCM-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-(trimethylsilylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1210.7397 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1211.7470 341.9
[M+Na]+ 1233.7289 344.1
[M-H]- 1209.7324 332.4
[M+NH4]+ 1228.7735 337.9
[M+K]+ 1249.7029 310.6
[M+H-H2O]+ 1193.7370 311.8
[M+HCOO]- 1255.7379 337.5
[M+CH3COO]- 1269.7536 338.8
[M+Na-2H]- 1231.7144 348.1
[M]+ 1210.7392 351.5
[M]- 1210.7402 351.5
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.