CID 154699727

Ns00117466

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/CO)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)COCCO)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C64H115N11O15/c1-23-44-59(84)69(16)34-50(78)70(17)46(30-36(2)3)57(82)68-51(40(10)11)63(88)71(18)47(31-37(4)5)56(81)65-43(15)55(80)67-45(35-90-29-28-77)60(85)72(19)48(32-38(6)7)61(86)73(20)49(33-39(8)9)62(87)74(21)52(41(12)13)64(89)75(22)53(58(83)66-44)54(79)42(14)26-24-25-27-76/h24-25,36-49,51-54,76-77,79H,23,26-35H2,1-22H3,(H,65,81)(H,66,83)(H,67,80)(H,68,82)/b25-24+
InChIKey
JYCRZIQUYSGOPA-OCOZRVBESA-N
Compound name
33-[(E)-1,6-dihydroxy-2-methylhex-4-enyl]-30-ethyl-12-(2-hydroxyethoxymethyl)-1,4,7,10,15,19,25,28-octamethyl-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

1277.8574 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1278.8647 355.0
[M+Na]+ 1300.8466 355.0
[M-H]- 1276.8501 344.4
[M+NH4]+ 1295.8912 349.3
[M+K]+ 1316.8206 319.7
[M+H-H2O]+ 1260.8547 323.9
[M+HCOO]- 1322.8556 348.5
[M+CH3COO]- 1336.8713 349.5
[M+Na-2H]- 1298.8321 356.2
[M]+ 1277.8569 357.4
[M]- 1277.8579 357.4
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.