CID 6476066

[gamma-hydroxy-leu]9-csa

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)CC(C)C)C)C(C)C)CC(C)C)C)C
InChI
InChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-55(79)64-41(25-2)56(80)67(18)32-46(73)68(19)43(28-33(3)4)54(78)66-47(36(9)10)59(83)69(20)44(29-34(5)6)53(77)63-39(14)51(75)62-40(15)52(76)65-42(31-61(16,17)85)57(81)70(21)45(30-35(7)8)58(82)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,62,75)(H,63,77)(H,64,79)(H,65,76)(H,66,78)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
InChIKey
KSESQFHIICKPNG-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)-1,4,7,12,15,19,25,28-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

1
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 344.6
[M+Na]+ 1226.8099 345.7
[M-H]- 1202.8134 333.4
[M+NH4]+ 1221.8545 339.1
[M+K]+ 1242.7839 309.9
[M+H-H2O]+ 1186.8180 313.0
[M+HCOO]- 1248.8189 338.6
[M+CH3COO]- 1262.8346 339.8
[M+Na-2H]- 1224.7954 344.6
[M]+ 1203.8202 347.5
[M]- 1203.8212 347.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.