CID 164511821

Majusculamide c

Structural Information

Molecular Formula
C50H80N8O12
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)CC2=CC=C(C=C2)OC)C)C(C)C)C)[C@H](C)CC)C)[C@H](C)CC)C
InChI
InChI=1S/C50H80N8O12/c1-17-28(6)40-45(64)51-25-37(59)57(14)39(27(4)5)47(66)56(13)36(24-33-20-22-34(69-16)23-21-33)44(63)53-31(9)42(61)50(11,12)49(68)54-32(10)43(62)55-35(19-3)30(8)48(67)70-41(29(7)18-2)46(65)52-26-38(60)58(40)15/h20-23,27-32,35-36,39-41H,17-19,24-26H2,1-16H3,(H,51,64)(H,52,65)(H,53,63)(H,54,68)(H,55,62)/t28-,29-,30+,31?,32+,35-,36+,39-,40+,41+/m1/s1
InChIKey
KDZUJZSBNBCYEK-HTGSCZDBSA-N
Compound name
(2S,8S,14R,17S,25S,28R,29S)-2,8-bis[(2R)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-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

0
Patents

984.5896 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.59688 296.3
[M+Na]+ 1007.5788 299.8
[M-H]- 983.58232 285.2
[M+NH4]+ 1002.6234 292.3
[M+K]+ 1023.5528 266.7
[M+H-H2O]+ 967.58686 267.0
[M+HCOO]- 1029.5878 292.9
[M+CH3COO]- 1043.6035 295.5
[M+Na-2H]- 1005.5643 300.7
[M]+ 984.58905 300.9
[M]- 984.59015 300.9
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

No patent data available for this compound.