CID 6479261

Chembl3038085

Structural Information

Molecular Formula
C69H126N12O12S
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)(C)C)C
InChI
InChI=1S/C69H126N12O12S/c1-29-31-32-45(15)56(82)55-60(86)72-48(30-2)62(88)81(28)68(94-34-33-74(21)69(18,19)20)67(93)76(23)50(36-40(5)6)59(85)73-53(43(11)12)65(91)75(22)49(35-39(3)4)58(84)70-46(16)57(83)71-47(17)61(87)77(24)51(37-41(7)8)63(89)78(25)52(38-42(9)10)64(90)79(26)54(44(13)14)66(92)80(55)27/h29,31,39-56,68,82H,30,32-38H2,1-28H3,(H,70,84)(H,71,83)(H,72,86)(H,73,85)/b31-29+/t45-,46+,47-,48+,49+,50+,51+,52+,53+,54+,55+,56-,68-/m1/s1
InChIKey
NMTZHGMDHMNRSK-VTNCBTMKSA-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]-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

0
Patents

1346.9338 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1347.9411 358.1
[M+Na]+ 1369.9230 361.8
[M-H]- 1345.9265 350.4
[M+NH4]+ 1364.9676 354.8
[M+K]+ 1385.8970 323.9
[M+H-H2O]+ 1329.9311 328.6
[M+HCOO]- 1391.9320 353.9
[M+CH3COO]- 1405.9477 354.6
[M+Na-2H]- 1367.9085 365.2
[M]+ 1346.9333 371.2
[M]- 1346.9343 371.2
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.