CID 6479259

Chembl2407581

Structural Information

Molecular Formula
C68H124N12O12S
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)C)SCCN(CC)CC)C
InChI
InChI=1S/C68H124N12O12S/c1-27-31-32-45(17)56(81)55-60(85)71-48(28-2)62(87)79(26)68(93-34-33-80(29-3)30-4)67(92)74(21)50(36-40(7)8)59(84)72-53(43(13)14)65(90)73(20)49(35-39(5)6)58(83)69-46(18)57(82)70-47(19)61(86)75(22)51(37-41(9)10)63(88)76(23)52(38-42(11)12)64(89)77(24)54(44(15)16)66(91)78(55)25/h27,31,39-56,68,81H,28-30,32-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b31-27+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
InChIKey
FTUVUYXKBIUTBX-TVVDEEIUSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(diethylamino)ethylsulfanyl]-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(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

2
References

0
Patents

1332.9182 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1333.9255 359.9
[M+Na]+ 1355.9074 362.9
[M-H]- 1331.9109 351.4
[M+NH4]+ 1350.9520 356.2
[M+K]+ 1371.8814 325.7
[M+H-H2O]+ 1315.9155 330.2
[M+HCOO]- 1377.9164 355.2
[M+CH3COO]- 1391.9321 355.9
[M+Na-2H]- 1353.8929 366.3
[M]+ 1332.9177 372.8
[M]- 1332.9187 372.8
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.