CID 6479268

Chembl3038090

Structural Information

Molecular Formula
C68H124N12O13S
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)SCCN(CC)CC)C
InChI
InChI=1S/C68H124N12O13S/c1-27-31-32-44(15)55(81)54-59(85)71-47(28-2)61(87)79(26)67(94-34-33-80(29-3)30-4)66(92)76(23)51(38-68(18,19)93)58(84)72-52(42(11)12)64(90)73(20)48(35-39(5)6)57(83)69-45(16)56(82)70-46(17)60(86)74(21)49(36-40(7)8)62(88)75(22)50(37-41(9)10)63(89)77(24)53(43(13)14)65(91)78(54)25/h27,31,39-55,67,81,93H,28-30,32-38H2,1-26H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b31-27+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
InChIKey
SHPSDYBUHNUYII-HLQYSYAGSA-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]-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

1348.9132 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1349.9205 357.3
[M+Na]+ 1371.9024 360.6
[M-H]- 1347.9059 348.7
[M+NH4]+ 1366.9470 353.5
[M+K]+ 1387.8764 323.5
[M+H-H2O]+ 1331.9105 327.8
[M+HCOO]- 1393.9114 352.6
[M+CH3COO]- 1407.9271 353.4
[M+Na-2H]- 1369.8879 363.4
[M]+ 1348.9127 367.6
[M]- 1348.9137 367.6
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.