CID 154700004

Ns00117720

Structural Information

Molecular Formula
C64H115N11O15
SMILES
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)COCCO)C)CC(C)C)C)C(C)(C)O)CC(C)C)C)C
InChI
InChI=1S/C64H115N11O15/c1-24-26-27-41(13)52(78)51-57(82)66-43(25-2)58(83)69(17)34-49(77)70(18)45(30-36(3)4)56(81)68-53(64(15,16)89)63(88)71(19)46(31-37(5)6)55(80)65-42(14)54(79)67-44(35-90-29-28-76)59(84)72(20)47(32-38(7)8)60(85)73(21)48(33-39(9)10)61(86)74(22)50(40(11)12)62(87)75(51)23/h24,26,36-48,50-53,76,78,89H,25,27-35H2,1-23H3,(H,65,80)(H,66,82)(H,67,79)(H,68,81)/b26-24+
InChIKey
UVCAQZQZHCIPSQ-SHHOIMCASA-N
Compound name
30-ethyl-12-(2-hydroxyethoxymethyl)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-21-(2-hydroxypropan-2-yl)-1,4,7,10,15,19,25,28-octamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3-propan-2-yl-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1277.8574 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.8647 351.9
[M+Na]+ 1300.8466 352.7
[M-H]- 1276.8501 341.2
[M+NH4]+ 1295.8912 346.4
[M+K]+ 1316.8206 316.8
[M+H-H2O]+ 1260.8547 321.0
[M+HCOO]- 1322.8556 345.7
[M+CH3COO]- 1336.8713 346.7
[M+Na-2H]- 1298.8321 352.8
[M]+ 1277.8569 353.1
[M]- 1277.8579 353.1
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.