CID 6479266

Chembl2407585

Structural Information

Molecular Formula
C63H113N11O13S
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@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)C)C)C)CC(C)C)C)C(C)C)CC(C)(C)O)C)SC)C
InChI
InChI=1S/C63H113N11O13S/c1-26-28-29-39(13)50(75)49-54(79)66-42(27-2)56(81)74(24)62(88-25)61(86)71(21)46(33-63(16,17)87)53(78)67-47(37(9)10)59(84)68(18)43(30-34(3)4)52(77)64-40(14)51(76)65-41(15)55(80)69(19)44(31-35(5)6)57(82)70(20)45(32-36(7)8)58(83)72(22)48(38(11)12)60(85)73(49)23/h26,28,34-50,62,75,87H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t39-,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,62-/m1/s1
InChIKey
HSLAVCPCMLIZFM-CLKCBGMBSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-30-ethyl-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)-27-methylsulfanyl-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

2
References

0
Patents

1263.824 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1264.8313 341.0
[M+Na]+ 1286.8132 344.8
[M-H]- 1262.8167 331.5
[M+NH4]+ 1281.8578 337.1
[M+K]+ 1302.7872 307.3
[M+H-H2O]+ 1246.8213 312.1
[M+HCOO]- 1308.8222 336.7
[M+CH3COO]- 1322.8379 337.8
[M+Na-2H]- 1284.7987 344.2
[M]+ 1263.8235 349.5
[M]- 1263.8245 349.5
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.