CID 44179712

Desmethoxymajusculamide c

Structural Information

Molecular Formula
C49H78N8O11
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=CC=C2)C)C(C)C)C)[C@@H](C)CC)C)[C@@H](C)CC)C
InChI
InChI=1S/C49H78N8O11/c1-16-28(6)39-44(63)50-25-36(58)56(14)38(27(4)5)46(65)55(13)35(24-33-22-20-19-21-23-33)43(62)52-31(9)41(60)49(11,12)48(67)53-32(10)42(61)54-34(18-3)30(8)47(66)68-40(29(7)17-2)45(64)51-26-37(59)57(39)15/h19-23,27-32,34-35,38-40H,16-18,24-26H2,1-15H3,(H,50,63)(H,51,64)(H,52,62)(H,53,67)(H,54,61)/t28-,29-,30-,31-,32-,34+,35-,38-,39-,40-/m0/s1
InChIKey
FBFVXSBCWUNIQI-XPQZGKFDSA-N
Compound name
(2S,8S,14S,17S,20S,25S,28R,29S)-17-benzyl-2,8-bis[(2S)-butan-2-yl]-28-ethyl-7,13,16,20,22,22,25,29-octamethyl-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

1
References

9
Patents

954.579 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.58628 292.9
[M+Na]+ 977.56822 296.4
[M-H]- 953.57172 281.5
[M+NH4]+ 972.61282 288.8
[M+K]+ 993.54216 263.7
[M+H-H2O]+ 937.57626 263.0
[M+HCOO]- 999.57720 289.6
[M+CH3COO]- 1013.5929 292.2
[M+Na-2H]- 975.55367 296.7
[M]+ 954.57845 297.9
[M]- 954.57955 297.9
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

patents stripe