CID 6479265

Chembl3038092

Structural Information

Molecular Formula
C67H117N13O12S
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)SCCN2C=CN=C2)C
InChI
InChI=1S/C67H117N13O12S/c1-25-27-28-44(15)55(81)54-59(85)71-47(26-2)61(87)79(24)67(93-32-31-80-30-29-68-37-80)66(92)74(19)49(34-39(5)6)58(84)72-52(42(11)12)64(90)73(18)48(33-38(3)4)57(83)69-45(16)56(82)70-46(17)60(86)75(20)50(35-40(7)8)62(88)76(21)51(36-41(9)10)63(89)77(22)53(43(13)14)65(91)78(54)23/h25,27,29-30,37-55,67,81H,26,28,31-36H2,1-24H3,(H,69,83)(H,70,82)(H,71,85)(H,72,84)/b27-25+/t44-,45+,46-,47+,48+,49+,50+,51+,52+,53+,54+,55-,67-/m1/s1
InChIKey
NKJKCPALIIZXPG-LZTYKLJRSA-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]-27-(2-imidazol-1-ylethylsulfanyl)-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

1327.8666 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1328.8739 345.1
[M+Na]+ 1350.8558 349.5
[M-H]- 1326.8593 335.0
[M+NH4]+ 1345.9004 341.4
[M+K]+ 1366.8298 314.0
[M+H-H2O]+ 1310.8639 315.6
[M+HCOO]- 1372.8648 340.7
[M+CH3COO]- 1386.8805 341.6
[M+Na-2H]- 1348.8413 342.6
[M]+ 1327.8661 357.1
[M]- 1327.8671 357.1
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.