CID 10887707

(3s,6s,9s,12r,15s,18s,21s,24s,30s,33s)-30-ethyl-33-[(1r,2r,4e)-1-hydroxy-2-methylhex-4-en-1-yl]-9-(2-hydroxy-2-methylpropyl)-6,18,24-triisobutyl-3,21-diisopropyl-1,4,7,10,12,15,19,28-octamethyl-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone

Structural Information

Molecular Formula
C61H109N11O13
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@H](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
InChI
InChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-54(78)65-41(25-2)56(80)67(18)32-46(73)64-42(28-33(3)4)52(76)66-47(36(9)10)59(83)68(19)43(29-34(5)6)53(77)62-39(14)51(75)63-40(15)55(79)70(21)45(31-61(16,17)85)58(82)69(20)44(30-35(7)8)57(81)71(22)48(37(11)12)60(84)72(49)23/h24,26,33-45,47-50,74,85H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
InChIKey
MKDBJZSSZKCAQL-AKQVMVHGSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,28-octamethyl-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

0
References

0
Patents

1203.8207 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1204.8280 345.1
[M+Na]+ 1226.8099 349.6
[M+NH4]+ 1221.8545 348.6
[M+K]+ 1242.7839 347.8
[M-H]- 1202.8134 344.3
[M+Na-2H]- 1224.7954 359.9
[M]+ 1203.8202 348.1
[M]- 1203.8212 348.1
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.