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]+ 1248.854076 352.0
[M+Na]+ 1270.836018 352.1
[M-H]- 1246.839524 341.0
[M+NH4]+ 1265.880623 346.3
[M+K]+ 1286.809958 316.9
[M+H-H2O]+ 1230.844060 320.4
[M+HCOO]- 1292.845001 345.6
[M+CH3COO]- 1306.860651 346.6
[M+Na-2H]- 1268.821466 352.7
[M]+ 1247.84625142 355.1
[M]- 1247.84734858 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.