CID 6479262

Chembl3038088

Structural Information

Molecular Formula
C69H124N12O12S
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)SCCN2CCCCC2)C
InChI
InChI=1S/C69H124N12O12S/c1-25-27-31-46(15)57(82)56-61(86)72-49(26-2)63(88)80(24)69(94-35-34-81-32-29-28-30-33-81)68(93)75(19)51(37-41(5)6)60(85)73-54(44(11)12)66(91)74(18)50(36-40(3)4)59(84)70-47(16)58(83)71-48(17)62(87)76(20)52(38-42(7)8)64(89)77(21)53(39-43(9)10)65(90)78(22)55(45(13)14)67(92)79(56)23/h25,27,40-57,69,82H,26,28-39H2,1-24H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b27-25+/t46-,47+,48-,49+,50+,51+,52+,53+,54+,55+,56+,57-,69-/m1/s1
InChIKey
BBMSVWIHGBXKOG-CKJSVCRDSA-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]-1,4,7,10,12,15,19,25,28-nonamethyl-6,9,18,24-tetrakis(2-methylpropyl)-27-(2-piperidin-1-ylethylsulfanyl)-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

1344.9182 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1345.9255 355.4
[M+Na]+ 1367.9074 358.5
[M-H]- 1343.9109 344.8
[M+NH4]+ 1362.9520 351.0
[M+K]+ 1383.8814 321.0
[M+H-H2O]+ 1327.9155 325.2
[M+HCOO]- 1389.9164 350.2
[M+CH3COO]- 1403.9321 351.0
[M+Na-2H]- 1365.8929 357.6
[M]+ 1344.9177 365.6
[M]- 1344.9187 365.6
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.