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]+ 1248.854076 350.2
[M+Na]+ 1270.836018 351.6
[M-H]- 1246.839524 339.7
[M+NH4]+ 1265.880623 345.0
[M+K]+ 1286.809958 315.4
[M+H-H2O]+ 1230.844060 319.8
[M+HCOO]- 1292.845001 344.4
[M+CH3COO]- 1306.860651 345.4
[M+Na-2H]- 1268.821466 351.3
[M]+ 1247.84625142 352.8
[M]- 1247.84734858 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.