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]+ 1278.864676 355.0
[M+Na]+ 1300.846618 355.0
[M-H]- 1276.850124 344.4
[M+NH4]+ 1295.891223 349.3
[M+K]+ 1316.820558 319.7
[M+H-H2O]+ 1260.854660 323.9
[M+HCOO]- 1322.855601 348.5
[M+CH3COO]- 1336.871251 349.5
[M+Na-2H]- 1298.832066 356.2
[M]+ 1277.85685142 357.4
[M]- 1277.85794858 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.