CID 6479269

Chembl3038083

Structural Information

Molecular Formula
C69H126N12O13S
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(C)C(C)(C)C)C
InChI
InChI=1S/C69H126N12O13S/c1-29-31-32-44(13)55(82)54-59(86)72-47(30-2)61(88)81(28)67(95-34-33-74(21)68(16,17)18)66(93)78(25)51(38-69(19,20)94)58(85)73-52(42(9)10)64(91)75(22)48(35-39(3)4)57(84)70-45(14)56(83)71-46(15)60(87)76(23)49(36-40(5)6)62(89)77(24)50(37-41(7)8)63(90)79(26)53(43(11)12)65(92)80(54)27/h29,31,39-55,67,82,94H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
InChIKey
JUECZHWXFHYUAT-KYWQSAGJSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-27-[2-[tert-butyl(methyl)amino]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

1362.9288 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1363.9361 355.4
[M+Na]+ 1385.9180 359.3
[M-H]- 1361.9215 347.5
[M+NH4]+ 1380.9626 352.0
[M+K]+ 1401.8920 321.6
[M+H-H2O]+ 1345.9261 326.0
[M+HCOO]- 1407.9270 351.2
[M+CH3COO]- 1421.9427 351.9
[M+Na-2H]- 1383.9035 362.1
[M]+ 1362.9283 365.9
[M]- 1362.9293 365.9
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.