CID 492493

(1s,8s,12s,2r,5r,6r,9r)-1-formyl-5-methyl-10-(methylethyl)-8-[5-benzyl(3,4,5,6,3a,6a-hexahydro-3-oxa-2,5-diazapentalenyl)]tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C31H38N2O4
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C5=NOC6C5CN(C6)CC7=CC=CC=C7
InChI
InChI=1S/C31H38N2O4/c1-18(2)25-11-21-12-29(17-34)24-10-9-19(3)22(24)13-30(21,31(25,29)28(35)36)27-23-15-33(16-26(23)37-32-27)14-20-7-5-4-6-8-20/h4-8,11,17-19,21-24,26H,9-10,12-16H2,1-3H3,(H,35,36)/t19-,21+,22-,23?,24-,26?,29+,30-,31+/m1/s1
InChIKey
RPLJBYSNFBIBPG-YJWHSFSLSA-N
Compound name
(1R,2S,4R,5R,8R,9S,11R)-2-(5-benzyl-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-3-yl)-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.28317 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.29045 218.8
[M+Na]+ 525.27239 223.8
[M-H]- 501.27589 228.4
[M+NH4]+ 520.31699 238.8
[M+K]+ 541.24633 218.8
[M+H-H2O]+ 485.28043 214.6
[M+HCOO]- 547.28137 226.2
[M+CH3COO]- 561.29702 225.8
[M+Na-2H]- 523.25784 207.9
[M]+ 502.28262 220.1
[M]- 502.28372 220.1
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.