CID 170356829

Smtp-7

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-RUESYUOVSA-N
Compound name
(2S)-2,5-bis[(2R,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

20
References

167
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 277.6
[M+Na]+ 891.47662 281.6
[M-H]- 867.48012 278.1
[M+NH4]+ 886.52122 280.0
[M+K]+ 907.45056 275.2
[M+H-H2O]+ 851.48466 264.7
[M+HCOO]- 913.48560 280.9
[M+CH3COO]- 927.50125 283.8
[M+Na-2H]- 889.46207 293.1
[M]+ 868.48685 298.2
[M]- 868.48795 298.2
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

patents stripe