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
2
Annotation Hits

1
References

14
Patents

1217.8363 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1218.843576 347.4
[M+Na]+ 1240.825518 348.9
[M-H]- 1216.829024 336.6
[M+NH4]+ 1235.870123 342.2
[M+K]+ 1256.799458 312.3
[M+H-H2O]+ 1200.833560 316.4
[M+HCOO]- 1262.834501 341.6
[M+CH3COO]- 1276.850151 342.7
[M+Na-2H]- 1238.810966 347.9
[M]+ 1217.83575142 351.0
[M]- 1217.83684858 351.0
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.