CID 53492935

Ibu-epidemethoxylyngbyastatin 3

Structural Information

Molecular Formula
C51H82N8O11
SMILES
CCC[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)N[C@H](C(=O)C(C(=O)N([C@H](C(=O)N1)C)C)(C)C)C)CC2=CC=CC=C2)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C
InChI
InChI=1S/C51H82N8O11/c1-17-22-36-32(8)49(68)70-42(31(7)18-2)47(66)53-27-39(60)57(14)37(25-29(3)4)45(64)52-28-40(61)59(16)41(30(5)6)48(67)58(15)38(26-35-23-20-19-21-24-35)46(65)54-33(9)43(62)51(11,12)50(69)56(13)34(10)44(63)55-36/h19-21,23-24,29-34,36-38,41-42H,17-18,22,25-28H2,1-16H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t31-,32-,33-,34-,36+,37-,38-,41-,42-/m0/s1
InChIKey
IIRHRPDTNGFOSK-ONMSWCRESA-N
Compound name
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-28-propyl-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

1
References

0
Patents

982.6103 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 983.61758 298.4
[M+Na]+ 1005.5995 302.4
[M-H]- 981.60302 287.5
[M+NH4]+ 1000.6441 294.6
[M+K]+ 1021.5735 268.5
[M+H-H2O]+ 965.60756 269.1
[M+HCOO]- 1027.6085 295.2
[M+CH3COO]- 1041.6242 297.7
[M+Na-2H]- 1003.5850 303.0
[M]+ 982.60975 304.2
[M]- 982.61085 304.2
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.