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]+ 1278.864676 351.9
[M+Na]+ 1300.846618 352.7
[M-H]- 1276.850124 341.2
[M+NH4]+ 1295.891223 346.4
[M+K]+ 1316.820558 316.8
[M+H-H2O]+ 1260.854660 321.0
[M+HCOO]- 1322.855601 345.7
[M+CH3COO]- 1336.871251 346.7
[M+Na-2H]- 1298.832066 352.8
[M]+ 1277.85685142 353.1
[M]- 1277.85794858 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.