CID 6441077

A-2315a

Structural Information

Molecular Formula
C26H37N3O7
SMILES
C[C@@H]1/C=C/C(=O)NC/C=C/C(=C/[C@H](C[C@H](CC2=NC(=CO2)C(=O)N[C@@H](C(=O)O[C@@H]1C(C)C)C)O)O)/C
InChI
InChI=1S/C26H37N3O7/c1-15(2)24-17(4)8-9-22(32)27-10-6-7-16(3)11-19(30)12-20(31)13-23-29-21(14-35-23)25(33)28-18(5)26(34)36-24/h6-9,11,14-15,17-20,24,30-31H,10,12-13H2,1-5H3,(H,27,32)(H,28,33)/b7-6+,9-8+,16-11+/t17-,18-,19-,20-,24-/m1/s1
InChIKey
SAQNYTQFLPVTNJ-PPIFFTIDSA-N
Compound name
(4R,7R,8R,9E,14E,16E,18S,20R)-18,20-dihydroxy-4,8,16-trimethyl-7-propan-2-yl-6,23-dioxa-3,12,25-triazabicyclo[20.2.1]pentacosa-1(24),9,14,16,22(25)-pentaene-2,5,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

503.26315 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.27043 222.4
[M+Na]+ 526.25237 227.2
[M-H]- 502.25587 220.1
[M+NH4]+ 521.29697 220.4
[M+K]+ 542.22631 224.9
[M+H-H2O]+ 486.26041 220.2
[M+HCOO]- 548.26135 224.2
[M+CH3COO]- 562.27700 227.3
[M+Na-2H]- 524.23782 214.1
[M]+ 503.26260 216.3
[M]- 503.26370 216.3
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