CID 154699839

Ns00117569

Structural Information

Molecular Formula
C62H111N11O13
SMILES
CC[C@@H]1C(=O)N(CC(=O)N([C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)(C)O)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C62H111N11O13/c1-25-27-28-39(13)51(75)50-55(79)65-42(26-2)57(81)67(18)33-47(74)68(19)43(29-34(3)4)54(78)66-48(37(9)10)60(84)69(20)44(30-35(5)6)53(77)63-40(14)52(76)64-41(15)56(80)71(22)46(32-62(16,17)86)59(83)70(21)45(31-36(7)8)58(82)72(23)49(38(11)12)61(85)73(50)24/h25,27,34-46,48-51,75,86H,26,28-33H2,1-24H3,(H,63,77)(H,64,76)(H,65,79)(H,66,78)/b27-25+/t39-,40-,41+,42-,43-,44-,45+,46+,48+,49+,50?,51-/m1/s1
InChIKey
ODPRYBDBGFBROY-WMKIRNDFSA-N
Compound name
(3S,6S,9S,12S,15R,18R,21S,24R,30R)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,18,24-tris(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

1
References

10
Patents

1217.8363 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.8436 348.1
[M+Na]+ 1240.8255 352.4
[M+NH4]+ 1235.8701 351.4
[M+K]+ 1256.7995 350.7
[M-H]- 1216.8290 347.3
[M+Na-2H]- 1238.8110 362.9
[M]+ 1217.8358 350.9
[M]- 1217.8368 350.9
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.