CID 6476060

[o-acetyl-d-meser3]csa

Structural Information

Molecular Formula
C65H115N11O14
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)COC(=O)C)C
InChI
InChI=1S/C65H115N11O14/c1-26-28-29-41(15)54(78)53-58(82)68-45(27-2)60(84)74(23)50(34-90-44(18)77)63(87)70(19)47(31-36(5)6)57(81)69-51(39(11)12)64(88)71(20)46(30-35(3)4)56(80)66-42(16)55(79)67-43(17)59(83)72(21)48(32-37(7)8)61(85)73(22)49(33-38(9)10)62(86)75(24)52(40(13)14)65(89)76(53)25/h26,28,35-43,45-54,78H,27,29-34H2,1-25H3,(H,66,80)(H,67,79)(H,68,82)(H,69,81)/b28-26+/t41-,42+,43-,45+,46+,47+,48+,49+,50-,51+,52+,53+,54-/m1/s1
InChIKey
ONRXHEHYCBYSJX-QXIMPGMMSA-N
Compound name
[(2R,5S,8S,11S,14S,17R,20S,23S,26S,29S,32S)-32-ethyl-29-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-1,4,10,14,17,19,22,25,28-nonamethyl-5,11,20,23-tetrakis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-8,26-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacont-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1273.8625 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1274.8698 356.7
[M+Na]+ 1296.8517 357.4
[M-H]- 1272.8552 347.5
[M+NH4]+ 1291.8963 351.7
[M+K]+ 1312.8257 320.7
[M+H-H2O]+ 1256.8598 326.2
[M+HCOO]- 1318.8607 350.9
[M+CH3COO]- 1332.8764 351.8
[M+Na-2H]- 1294.8372 359.1
[M]+ 1273.8620 362.7
[M]- 1273.8630 362.7
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.