CID 155802113

Oscillapeptin e

Structural Information

Molecular Formula
C55H75N7O17S
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=CC=C3)C)[C@H](C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)[C@@H](CCC5=CC=C(C=C5)O)NC(=O)[C@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C55H75N7O17S/c1-8-31(3)45-55(73)79-33(5)46(60-49(67)40(26-20-35-17-23-38(64)24-18-35)56-51(69)43(77-7)30-78-80(74,75)76)52(70)57-39(25-19-34-15-21-37(63)22-16-34)48(66)58-41-27-28-44(65)62(53(41)71)47(32(4)9-2)54(72)61(6)42(50(68)59-45)29-36-13-11-10-12-14-36/h10-18,21-24,31-33,39-47,63-65H,8-9,19-20,25-30H2,1-7H3,(H,56,69)(H,57,70)(H,58,66)(H,59,68)(H,60,67)(H,74,75,76)/t31-,32+,33-,39-,40+,41-,42-,43-,44+,45-,46-,47+/m0/s1
InChIKey
IPSPUQFSLMOERD-SFCFPJHSSA-N
Compound name
[(2S)-3-[[(2R)-1-[[(2R,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1137.494 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1138.5013 320.0
[M+Na]+ 1160.4832 323.9
[M-H]- 1136.4867 316.2
[M+NH4]+ 1155.5278 319.3
[M+K]+ 1176.4572 300.3
[M+H-H2O]+ 1120.4913 292.4
[M+HCOO]- 1182.4922 319.2
[M+CH3COO]- 1196.5079 321.0
[M+Na-2H]- 1158.4687 335.3
[M]+ 1137.4935 340.2
[M]- 1137.4945 340.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.