CID 146683708

Sphaerocyclamide

Structural Information

Molecular Formula
C46H63N9O11
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC=C(C)C)CO)C(C)C)CCC(=O)N
InChI
InChI=1S/C46H63N9O11/c1-26(2)19-21-66-31-15-13-30(14-16-31)22-33-42(61)52-34(23-29-10-7-6-8-11-29)46(65)55-20-9-12-36(55)44(63)49-28(5)40(59)50-32(17-18-37(47)57)41(60)48-24-38(58)54-39(27(3)4)45(64)53-35(25-56)43(62)51-33/h6-8,10-11,13-16,19,27-28,32-36,39,56H,9,12,17-18,20-25H2,1-5H3,(H2,47,57)(H,48,60)(H,49,63)(H,50,59)(H,51,62)(H,52,61)(H,53,64)(H,54,58)/t28-,32-,33-,34-,35-,36-,39-/m0/s1
InChIKey
JKBXTXMXBDJJQA-SJHSMXDOSA-N
Compound name
3-[(3S,6S,9S,12S,18S,21S,24S)-3-benzyl-9-(hydroxymethyl)-21-methyl-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

917.4647 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 918.47198 284.1
[M+Na]+ 940.45392 286.5
[M-H]- 916.45742 271.3
[M+NH4]+ 935.49852 279.9
[M+K]+ 956.42786 265.3
[M+H-H2O]+ 900.46196 251.1
[M+HCOO]- 962.46290 280.5
[M+CH3COO]- 976.47855 283.2
[M+Na-2H]- 938.43937 281.6
[M]+ 917.46415 290.1
[M]- 917.46525 290.1
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.