CID 86666680

Am1a

Structural Information

Molecular Formula
C62H109N11O14
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@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C(=O)O)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/C62H109N11O14/c1-24-42-58(83)67(17)32-47(74)68(18)43(28-33(2)3)55(80)66-49(37(10)11)61(86)69(19)44(29-34(4)5)54(79)63-40(15)53(78)64-41(16)57(82)70(20)45(30-35(6)7)59(84)71(21)46(31-36(8)9)60(85)72(22)50(38(12)13)62(87)73(23)51(56(81)65-42)52(77)39(14)26-25-27-48(75)76/h25,27,33-46,49-52,77H,24,26,28-32H2,1-23H3,(H,63,79)(H,64,78)(H,65,81)(H,66,80)(H,75,76)/b27-25+/t39-,40+,41-,42+,43+,44+,45+,46+,49+,50+,51+,52-/m1/s1
InChIKey
BEDOPNJARNLRIQ-ZGBBRUJZSA-N
Compound name
(E,5R,6R)-6-[(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]-6-hydroxy-5-methylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

1231.8156 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1232.8229 350.1
[M+Na]+ 1254.8048 350.3
[M-H]- 1230.8083 340.3
[M+NH4]+ 1249.8494 344.9
[M+K]+ 1270.7788 314.6
[M+H-H2O]+ 1214.8129 319.0
[M+HCOO]- 1276.8138 344.2
[M+CH3COO]- 1290.8295 345.2
[M+Na-2H]- 1252.7903 351.7
[M]+ 1231.8151 355.4
[M]- 1231.8161 355.4
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.