CID 6475372

[(d)meser]3-[(4'-oh)meleu]4-csa

Structural Information

Molecular Formula
C63H113N11O14
SMILES
CC[C@H]1C(=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)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)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)CO)C
InChI
InChI=1S/C63H113N11O14/c1-25-27-28-39(13)51(76)50-55(80)66-42(26-2)57(82)72(22)47(33-75)60(85)71(21)46(32-63(16,17)88)54(79)67-48(37(9)10)61(86)68(18)43(29-34(3)4)53(78)64-40(14)52(77)65-41(15)56(81)69(19)44(30-35(5)6)58(83)70(20)45(31-36(7)8)59(84)73(23)49(38(11)12)62(87)74(50)24/h25,27,34-51,75-76,88H,26,28-33H2,1-24H3,(H,64,78)(H,65,77)(H,66,80)(H,67,79)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50?,51-/m1/s1
InChIKey
XCXAXJCKONNWJE-KDORJJQQSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27S,30S)-30-ethyl-27-(hydroxymethyl)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-24-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18-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

1247.8468 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.8541 350.2
[M+Na]+ 1270.8360 351.6
[M-H]- 1246.8395 339.7
[M+NH4]+ 1265.8806 345.0
[M+K]+ 1286.8100 315.4
[M+H-H2O]+ 1230.8441 319.8
[M+HCOO]- 1292.8450 344.4
[M+CH3COO]- 1306.8607 345.4
[M+Na-2H]- 1268.8215 351.3
[M]+ 1247.8463 352.8
[M]- 1247.8473 352.8
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.