CID 15885029

Oscillapeptilide 97-b

Structural Information

Molecular Formula
C52H73N9O13
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)O)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/C52H73N9O13/c1-8-29(4)43-52(73)74-30(5)44(58-45(66)35(20-22-41(53)64)54-47(68)38-15-12-24-60(38)31(6)62)49(70)56-37(25-28(2)3)46(67)55-36-21-23-42(65)61(50(36)71)40(27-32-13-10-9-11-14-32)51(72)59(7)39(48(69)57-43)26-33-16-18-34(63)19-17-33/h9-11,13-14,16-19,28-30,35-40,42-44,63,65H,8,12,15,20-27H2,1-7H3,(H2,53,64)(H,54,68)(H,55,67)(H,56,70)(H,57,69)(H,58,66)/t29-,30+,35-,36-,37-,38-,39-,40-,42+,43-,44-/m0/s1
InChIKey
BBZTYFBGJBQEMN-CTNYBTECSA-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-hydroxyphenyl)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

1031.5328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.5401 316.0
[M+Na]+ 1054.5220 316.7
[M-H]- 1030.5255 309.5
[M+NH4]+ 1049.5666 313.8
[M+K]+ 1070.4960 299.1
[M+H-H2O]+ 1014.5301 286.5
[M+HCOO]- 1076.5310 313.6
[M+CH3COO]- 1090.5467 315.4
[M+Na-2H]- 1052.5075 327.4
[M]+ 1031.5323 332.8
[M]- 1031.5333 332.8
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.