CID 50898407

Orniplabin

Structural Information

Molecular Formula
C51H68N2O10
SMILES
CC(=CCC/C(=C/CC[C@]1([C@H](CC2=C(C=C3C(=C2O1)CN(C3=O)CCC[C@@H](C(=O)O)N4CC5=C6C(=C(C=C5C4=O)O)C[C@@H]([C@](O6)(C)CC/C=C(\C)/CCC=C(C)C)O)O)O)C)/C)C
InChI
InChI=1S/C51H68N2O10/c1-30(2)14-9-16-32(5)18-11-21-50(7)43(56)26-36-41(54)24-34-38(45(36)62-50)28-52(47(34)58)23-13-20-40(49(60)61)53-29-39-35(48(53)59)25-42(55)37-27-44(57)51(8,63-46(37)39)22-12-19-33(6)17-10-15-31(3)4/h14-15,18-19,24-25,40,43-44,54-57H,9-13,16-17,20-23,26-29H2,1-8H3,(H,60,61)/b32-18+,33-19+/t40-,43-,44-,50-,51-/m0/s1
InChIKey
CRNDCHORWGDFGR-PXTWCNKMSA-N
Compound name
(2S)-2,5-bis[(2S,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5-dihydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

166
Patents

868.4874 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.49468 284.5
[M+Na]+ 891.47662 286.9
[M+NH4]+ 886.52122 285.9
[M+K]+ 907.45056 288.0
[M-H]- 867.48012 280.8
[M+Na-2H]- 889.46207 296.0
[M]+ 868.48685 284.6
[M]- 868.48795 284.6
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

patents stripe