CID 154700071

Ns00117781

Structural Information

Molecular Formula
C63H113N11O14
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)NC(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)CC(C)C)C)COCCO)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C63H113N11O14/c1-23-25-26-41(15)53(77)52-58(82)65-43(24-2)59(83)69(17)33-49(76)70(18)46(30-36(5)6)57(81)68-50(39(11)12)62(86)72(20)47(31-37(7)8)55(79)64-42(16)54(78)67-45(34-88-28-27-75)61(85)71(19)48(32-38(9)10)56(80)66-44(29-35(3)4)60(84)73(21)51(40(13)14)63(87)74(52)22/h23,25,35-48,50-53,75,77H,24,26-34H2,1-22H3,(H,64,79)(H,65,82)(H,66,80)(H,67,78)(H,68,81)/b25-23+
InChIKey
WZXLDFUTSRQGBK-WJTDDFOZSA-N
Compound name
30-ethyl-12-(2-hydroxyethoxymethyl)-33-[(E)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,15,19,25,28-heptamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21-di(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

1247.8468 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.8541 352.0
[M+Na]+ 1270.8360 352.1
[M-H]- 1246.8395 341.0
[M+NH4]+ 1265.8806 346.3
[M+K]+ 1286.8100 316.9
[M+H-H2O]+ 1230.8441 320.4
[M+HCOO]- 1292.8450 345.6
[M+CH3COO]- 1306.8607 346.6
[M+Na-2H]- 1268.8215 352.7
[M]+ 1247.8463 355.1
[M]- 1247.8473 355.1
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.