CID 139586364

57-normajusculamide c

Structural Information

Molecular Formula
C49H78N8O12
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)N[C@H](C(=O)C(C(=O)N[C@H](C(=O)N1)C)(C)C)C)CC2=CC=C(C=C2)OC)C)C(C)C)C)C(C)CC)C)C(C)C)C
InChI
InChI=1S/C49H78N8O12/c1-17-28(7)39-44(63)50-24-36(58)56(14)38(26(3)4)46(65)55(13)35(23-32-19-21-33(68-16)22-20-32)43(62)52-30(9)41(60)49(11,12)48(67)53-31(10)42(61)54-34(18-2)29(8)47(66)69-40(27(5)6)45(64)51-25-37(59)57(39)15/h19-22,26-31,34-35,38-40H,17-18,23-25H2,1-16H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28?,29-,30-,31-,34+,35-,38-,39-,40-/m0/s1
InChIKey
NDFBQYCGCBEBOD-ZDKALMRWSA-N
Compound name
(2S,8S,14S,17S,20S,25S,28R,29S)-8-butan-2-yl-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,25,29-octamethyl-2,14-di(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

970.5739 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.58118 293.8
[M+Na]+ 993.56312 297.3
[M-H]- 969.56662 282.7
[M+NH4]+ 988.60772 289.9
[M+K]+ 1009.5371 264.4
[M+H-H2O]+ 953.57116 264.6
[M+HCOO]- 1015.5721 290.6
[M+CH3COO]- 1029.5878 293.1
[M+Na-2H]- 991.54857 298.1
[M]+ 970.57335 298.4
[M]- 970.57445 298.4
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.