CID 6476062

[o-acetyl-mebmt]1-csa

Structural Information

Molecular Formula
C65H115N11O13
SMILES
CC/C=C/C[C@@H](C)[C@H]([C@H]1C(=O)N[C@H](C(=O)N(CC(=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)N1C)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)C)CC)OC(=O)C
InChI
InChI=1S/C65H115N11O13/c1-26-28-29-30-42(15)55(89-45(18)77)54-59(82)68-46(27-2)61(84)70(19)35-51(78)71(20)47(31-36(3)4)58(81)69-52(40(11)12)64(87)72(21)48(32-37(5)6)57(80)66-43(16)56(79)67-44(17)60(83)73(22)49(33-38(7)8)62(85)74(23)50(34-39(9)10)63(86)75(24)53(41(13)14)65(88)76(54)25/h28-29,36-44,46-50,52-55H,26-27,30-35H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b29-28+/t42-,43+,44-,46+,47+,48+,49+,50+,52+,53+,54+,55-/m1/s1
InChIKey
MAGSEMLFQVPSJD-TWGSULDHSA-N
Compound name
[(E,1R,2R)-1-[(2S,5S,11S,14S,17S,20S,23R,26S,29S,32S)-5-ethyl-1,7,10,16,20,23,25,28,31-nonamethyl-11,17,26,29-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-14,32-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]-2-methylhept-4-enyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1257.8676 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1258.8749 355.8
[M+Na]+ 1280.8568 356.8
[M-H]- 1256.8603 346.3
[M+NH4]+ 1275.9014 350.9
[M+K]+ 1296.8308 319.5
[M+H-H2O]+ 1240.8649 324.8
[M+HCOO]- 1302.8658 350.1
[M+CH3COO]- 1316.8815 351.0
[M+Na-2H]- 1278.8423 357.8
[M]+ 1257.8671 362.9
[M]- 1257.8681 362.9
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.