CID 461394

Tert-butyl 2-[(3s,6s,9s,12s,18s,21s,27s,30s)-12,27,30-triisopropyl-9-[(4-methoxyphenyl)methyl]-3,6,13,19,22,25,31-heptamethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-18,21-disec-butyl-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontan-24-yl]acetate

Structural Information

Molecular Formula
C64H105N11O14
SMILES
CCC(C)[C@H]1C(=O)NCC(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCCC2C(=O)N([C@H](C(=O)N[C@H](C(=O)N(C(C(=O)N([C@H](C(=O)N1C)C(C)CC)C)CC(=O)OC(C)(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/C64H105N11O14/c1-22-38(9)52-56(80)65-34-47(76)71(17)50(36(5)6)57(81)68-44(32-42-27-29-43(88-21)30-28-42)55(79)66-40(11)54(78)67-41(12)59(83)75-31-25-24-26-45(75)60(84)72(18)51(37(7)8)58(82)69-49(35(3)4)62(86)70(16)46(33-48(77)89-64(13,14)15)61(85)74(20)53(39(10)23-2)63(87)73(52)19/h27-30,35-41,44-46,49-53H,22-26,31-34H2,1-21H3,(H,65,80)(H,66,79)(H,67,78)(H,68,81)(H,69,82)/t38?,39?,40-,41-,44-,45?,46?,49-,50-,51-,52-,53-/m0/s1
InChIKey
NKYVGHPISHRFJI-RZKHXWBNSA-N
Compound name
tert-butyl 2-[(3S,6S,9S,12S,18S,21S,27S,30S)-18,21-di(butan-2-yl)-9-[(4-methoxyphenyl)methyl]-3,6,13,19,22,25,31-heptamethyl-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-12,27,30-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.4.0]heptatriacontan-24-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1251.7843 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1252.7916 343.8
[M+Na]+ 1274.7735 346.1
[M-H]- 1250.7770 332.4
[M+NH4]+ 1269.8181 338.8
[M+K]+ 1290.7475 310.0
[M+H-H2O]+ 1234.7816 311.5
[M+HCOO]- 1296.7825 338.3
[M+CH3COO]- 1310.7982 339.5
[M+Na-2H]- 1272.7590 343.1
[M]+ 1251.7838 349.5
[M]- 1251.7848 349.5
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.