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]+ 1230.8436 352.0
[M+Na]+ 1252.8255 352.7
[M-H]- 1228.8290 342.3
[M+NH4]+ 1247.8701 346.9
[M+K]+ 1268.7995 316.1
[M+H-H2O]+ 1212.8336 320.8
[M+HCOO]- 1274.8345 346.2
[M+CH3COO]- 1288.8502 347.2
[M+Na-2H]- 1250.8110 353.7
[M]+ 1229.8358 358.7
[M]- 1229.8368 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.