CID 6479258

Chembl3038081

Structural Information

Molecular Formula
C66H120N12O12S
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(C)C)C
InChI
InChI=1S/C66H120N12O12S/c1-27-29-30-43(15)54(79)53-58(83)69-46(28-2)60(85)78(26)66(91-32-31-71(18)19)65(90)73(21)48(34-38(5)6)57(82)70-51(41(11)12)63(88)72(20)47(33-37(3)4)56(81)67-44(16)55(80)68-45(17)59(84)74(22)49(35-39(7)8)61(86)75(23)50(36-40(9)10)62(87)76(24)52(42(13)14)64(89)77(53)25/h27,29,37-54,66,79H,28,30-36H2,1-26H3,(H,67,81)(H,68,80)(H,69,83)(H,70,82)/b29-27+/t43-,44+,45-,46+,47+,48+,49+,50+,51+,52+,53+,54-,66-/m1/s1
InChIKey
KXFVFUYEOVDVGN-WHOUCOBPSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-(dimethylamino)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

1
References

11
Patents

1304.887 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1305.8943 355.8
[M+Na]+ 1327.8762 358.8
[M-H]- 1303.8797 347.2
[M+NH4]+ 1322.9208 352.1
[M+K]+ 1343.8502 321.7
[M+H-H2O]+ 1287.8843 326.2
[M+HCOO]- 1349.8852 351.2
[M+CH3COO]- 1363.9009 352.0
[M+Na-2H]- 1325.8617 361.9
[M]+ 1304.8865 368.7
[M]- 1304.8875 368.7
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

patents stripe