CID 10373774

Lyngbyastatin 1

Structural Information

Molecular Formula
C51H82N8O12
SMILES
CC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)NCC(=O)N([C@H](C(=O)NCC(=O)N([C@H](C(=O)N([C@H](C(=O)NC(C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C
InChI
InChI=1S/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t30-,31-,32?,33-,36+,37-,38-,41-,42-/m0/s1
InChIKey
MKKWMLGEOYGWEO-ZGLRIMITSA-N
Compound name
(2S,8S,14S,17S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

998.6052 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.61248 299.2
[M+Na]+ 1021.5944 303.2
[M-H]- 997.59792 288.7
[M+NH4]+ 1016.6390 295.5
[M+K]+ 1037.5684 269.1
[M+H-H2O]+ 981.60246 270.6
[M+HCOO]- 1043.6034 296.1
[M+CH3COO]- 1057.6191 298.6
[M+Na-2H]- 1019.5799 304.2
[M]+ 998.60465 304.6
[M]- 998.60575 304.6
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.