CID 479903

Azasordarin derivative

Structural Information

Molecular Formula
C28H40ClNO5
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@H](O5)C)CC(=C)Cl
InChI
InChI=1S/C28H40ClNO5/c1-16(2)23-8-20-9-26(14-31)22-7-6-17(3)21(22)10-27(20,28(23,26)25(32)33)15-34-24-13-30(11-18(4)29)12-19(5)35-24/h8,14,16-17,19-22,24H,4,6-7,9-13,15H2,1-3,5H3,(H,32,33)/t17-,19-,20?,21-,22-,24-,26?,27?,28?/m1/s1
InChIKey
PWXAWORXQHKIOP-YBNOTGFSSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6R)-4-(2-chloroprop-2-enyl)-6-methylmorpholin-2-yl]oxymethyl]-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

3
References

0
Patents

505.2595 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.26678 222.2
[M+Na]+ 528.24872 226.5
[M-H]- 504.25222 226.5
[M+NH4]+ 523.29332 240.5
[M+K]+ 544.22266 221.0
[M+H-H2O]+ 488.25676 219.3
[M+HCOO]- 550.25770 222.1
[M+CH3COO]- 564.27335 242.1
[M+Na-2H]- 526.23417 213.8
[M]+ 505.25895 224.4
[M]- 505.26005 224.4
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.