CID 6475300

Mebmt(7-desmethyl-7-phenyl)-1-csa

Structural Information

Molecular Formula
C67H113N11O12
SMILES
CC[C@H]1C(=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)N(C(C(=O)N1)[C@@H]([C@H](C)C/C=C/C2=CC=CC=C2)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)C
InChI
InChI=1S/C67H113N11O12/c1-24-48-63(86)72(17)37-53(79)73(18)49(33-38(2)3)60(83)71-54(42(10)11)66(89)74(19)50(34-39(4)5)59(82)68-45(15)58(81)69-46(16)62(85)75(20)51(35-40(6)7)64(87)76(21)52(36-41(8)9)65(88)77(22)55(43(12)13)67(90)78(23)56(61(84)70-48)57(80)44(14)29-28-32-47-30-26-25-27-31-47/h25-28,30-32,38-46,48-52,54-57,80H,24,29,33-37H2,1-23H3,(H,68,82)(H,69,81)(H,70,84)(H,71,83)/b32-28+/t44-,45+,46-,48+,49+,50+,51+,52+,54+,55+,56?,57-/m1/s1
InChIKey
FWHSFLYUUHBTEC-INOBNDGMSA-N
Compound name
(3S,6S,9S,12R,15S,18S,21S,24S,30S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methyl-5-phenylpent-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

1263.857 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1264.8643 353.4
[M+Na]+ 1286.8462 356.2
[M-H]- 1262.8497 343.9
[M+NH4]+ 1281.8908 349.1
[M+K]+ 1302.8202 318.6
[M+H-H2O]+ 1246.8543 321.1
[M+HCOO]- 1308.8552 348.4
[M+CH3COO]- 1322.8709 349.3
[M+Na-2H]- 1284.8317 355.5
[M]+ 1263.8565 364.1
[M]- 1263.8575 364.1
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.