CID 154699983

Ns00117699

Structural Information

Molecular Formula
C63H111N11O13
SMILES
C/C=C/CC(C)C(=O)C1C(=O)NC(C(=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)N1C)C(C)C)C)CC(C)C)C)CC(C)CO)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C(C)C
InChI
InChI=1S/C63H111N11O13/c1-25-26-27-41(15)53(77)52-57(81)67-49(37(8)9)61(85)68(18)32-48(76)69(19)44(28-34(2)3)56(80)66-50(38(10)11)62(86)70(20)45(29-35(4)5)55(79)64-42(16)54(78)65-43(17)58(82)71(21)47(31-40(14)33-75)59(83)72(22)46(30-36(6)7)60(84)73(23)51(39(12)13)63(87)74(52)24/h25-26,34-47,49-52,75H,27-33H2,1-24H3,(H,64,79)(H,65,78)(H,66,80)(H,67,81)/b26-25+
InChIKey
UBVMYFQRUBCNHS-OCEACIFDSA-N
Compound name
9-(3-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-33-[(E)-2-methylhex-4-enoyl]-6,18,24-tris(2-methylpropyl)-3,21,30-tri(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

1229.8363 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.843576 352.0
[M+Na]+ 1252.825518 352.7
[M-H]- 1228.829024 342.3
[M+NH4]+ 1247.870123 346.9
[M+K]+ 1268.799458 316.1
[M+H-H2O]+ 1212.833560 320.8
[M+HCOO]- 1274.834501 346.2
[M+CH3COO]- 1288.850151 347.2
[M+Na-2H]- 1250.810966 353.7
[M]+ 1229.83575142 358.7
[M]- 1229.83684858 358.7
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.