CID 15885028

Oscillapeptilide 97-a

Structural Information

Molecular Formula
C53H75N9O13
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)OC)C)CC4=CC=CC=C4)O)CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCCN5C(=O)C)C
InChI
InChI=1S/C53H75N9O13/c1-9-30(4)44-53(73)75-31(5)45(59-46(66)36(21-23-42(54)64)55-48(68)39-16-13-25-61(39)32(6)63)50(70)57-38(26-29(2)3)47(67)56-37-22-24-43(65)62(51(37)71)41(28-33-14-11-10-12-15-33)52(72)60(7)40(49(69)58-44)27-34-17-19-35(74-8)20-18-34/h10-12,14-15,17-20,29-31,36-41,43-45,65H,9,13,16,21-28H2,1-8H3,(H2,54,64)(H,55,68)(H,56,67)(H,57,70)(H,58,69)(H,59,66)/t30-,31+,36-,37-,38-,39-,40-,41-,43+,44-,45-/m0/s1
InChIKey
FQTOZJUPMXZERB-HYOFZHFKSA-N
Compound name
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.5485 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5558 319.8
[M+Na]+ 1068.5377 320.6
[M-H]- 1044.5412 313.4
[M+NH4]+ 1063.5823 317.6
[M+K]+ 1084.5117 302.3
[M+H-H2O]+ 1028.5458 290.3
[M+HCOO]- 1090.5467 317.3
[M+CH3COO]- 1104.5624 319.1
[M+Na-2H]- 1066.5232 331.1
[M]+ 1045.5480 336.9
[M]- 1045.5490 336.9
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.