CID 6475299

Val-2-d-meala-3-csa

Structural Information

Molecular Formula
C64H115N11O12
SMILES
C/C=C/C[C@@H](C)[C@H](C1C(=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@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C)C)C(C)C)O
InChI
InChI=1S/C64H115N11O12/c1-27-28-29-41(16)53(76)52-57(80)68-49(38(10)11)62(85)69(20)44(19)59(82)70(21)46(31-35(4)5)56(79)67-50(39(12)13)63(86)71(22)45(30-34(2)3)55(78)65-42(17)54(77)66-43(18)58(81)72(23)47(32-36(6)7)60(83)73(24)48(33-37(8)9)61(84)74(25)51(40(14)15)64(87)75(52)26/h27-28,34-53,76H,29-33H2,1-26H3,(H,65,78)(H,66,77)(H,67,79)(H,68,80)/b28-27+/t41-,42+,43-,44-,45+,46+,47+,48+,49+,50+,51+,52?,53-/m1/s1
InChIKey
ZKBHJCJMHLTUOJ-QGWSKHKXSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S)-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,27,28-decamethyl-6,9,18,24-tetrakis(2-methylpropyl)-3,21,30-tri(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

1229.8727 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1230.8800 355.2
[M+Na]+ 1252.8619 356.7
[M-H]- 1228.8654 345.7
[M+NH4]+ 1247.9065 350.5
[M+K]+ 1268.8359 319.6
[M+H-H2O]+ 1212.8700 324.5
[M+HCOO]- 1274.8709 349.7
[M+CH3COO]- 1288.8866 350.6
[M+Na-2H]- 1250.8474 357.6
[M]+ 1229.8722 363.3
[M]- 1229.8732 363.3
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.