CID 6479257

Chembl3038087

Structural Information

Molecular Formula
C63H113N11O12S
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)SC)C
InChI
InChI=1S/C63H113N11O12S/c1-26-28-29-40(15)51(75)50-55(79)66-43(27-2)57(81)74(24)63(87-25)62(86)69(19)45(31-35(5)6)54(78)67-48(38(11)12)60(84)68(18)44(30-34(3)4)53(77)64-41(16)52(76)65-42(17)56(80)70(20)46(32-36(7)8)58(82)71(21)47(33-37(9)10)59(83)72(22)49(39(13)14)61(85)73(50)23/h26,28,34-51,63,75H,27,29-33H2,1-25H3,(H,64,77)(H,65,76)(H,66,79)(H,67,78)/b28-26+/t40-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,63-/m1/s1
InChIKey
KINBCVMCTUBHEP-DBDXMLRGSA-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-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

1
References

0
Patents

1247.8291 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.8364 343.1
[M+Na]+ 1270.8183 346.7
[M-H]- 1246.8218 333.8
[M+NH4]+ 1265.8629 339.4
[M+K]+ 1286.7923 309.1
[M+H-H2O]+ 1230.8264 314.1
[M+HCOO]- 1292.8273 338.8
[M+CH3COO]- 1306.8430 340.0
[M+Na-2H]- 1268.8038 346.8
[M]+ 1247.8286 354.2
[M]- 1247.8296 354.2
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.