CID 146684699

(8r,14s,17s,25r,28r,29s)-17-benzyl-2-[(2s)-butan-2-yl]-28-ethyl-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

Structural Information

Molecular Formula
C50H80N8O11
SMILES
CC[C@@H]1[C@@H](C(=O)OC(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=CC=C2)C)C(C)C)C)CC(C)C)C)[C@@H](C)CC)C
InChI
InChI=1S/C50H80N8O11/c1-17-30(7)41-46(65)52-26-38(59)56(14)36(24-28(3)4)44(63)51-27-39(60)58(16)40(29(5)6)47(66)57(15)37(25-34-22-20-19-21-23-34)45(64)53-32(9)42(61)50(11,12)49(68)55(13)33(10)43(62)54-35(18-2)31(8)48(67)69-41/h19-23,28-33,35-37,40-41H,17-18,24-27H2,1-16H3,(H,51,63)(H,52,65)(H,53,64)(H,54,62)/t30-,31-,32?,33+,35+,36+,37-,40-,41?/m0/s1
InChIKey
MLDFWFKDAWCBSV-GWOAOZMJSA-N
Compound name
(8R,14S,17S,25R,28R,29S)-17-benzyl-2-[(2S)-butan-2-yl]-28-ethyl-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

0
References

0
Patents

968.59467 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.60195 296.0
[M+Na]+ 991.58389 300.0
[M-H]- 967.58739 285.1
[M+NH4]+ 986.62849 292.2
[M+K]+ 1007.5578 266.2
[M+H-H2O]+ 951.59193 266.7
[M+HCOO]- 1013.5929 292.9
[M+CH3COO]- 1027.6085 295.4
[M+Na-2H]- 989.56934 300.4
[M]+ 968.59412 301.7
[M]- 968.59522 301.7
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.