CID 6441441

Antibiotic t-2636d

Structural Information

Molecular Formula
C27H37NO8
SMILES
C[C@@H]1[C@H]2C[C@@H](/C=C\C(=C/C[C@@H](/C=C\C(=C/C([C@@](C1=O)(C(=O)O2)C)NC(=O)[C@@H](C)O)\C)O)\C)OC(=O)C
InChI
InChI=1S/C27H37NO8/c1-15-7-10-20(31)11-8-16(2)13-23(28-25(33)18(4)29)27(6)24(32)17(3)22(36-26(27)34)14-21(12-9-15)35-19(5)30/h7-9,11-13,17-18,20-23,29,31H,10,14H2,1-6H3,(H,28,33)/b11-8-,12-9-,15-7-,16-13-/t17-,18-,20+,21-,22-,23?,27+/m1/s1
InChIKey
WDAIURVMANXCNS-NWNMNDNVSA-N
Compound name
[(1S,3Z,5Z,7S,9Z,11Z,13S,15R,19R)-7-hydroxy-2-[[(2R)-2-hydroxypropanoyl]amino]-1,4,10,19-tetramethyl-17,18-dioxo-16-oxabicyclo[13.2.2]nonadeca-3,5,9,11-tetraen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

503.25192 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.25920 247.4
[M+Na]+ 526.24114 244.2
[M-H]- 502.24464 227.2
[M+NH4]+ 521.28574 255.1
[M+K]+ 542.21508 246.4
[M+H-H2O]+ 486.24918 249.5
[M+HCOO]- 548.25012 238.3
[M+CH3COO]- 562.26577 241.5
[M+Na-2H]- 524.22659 248.5
[M]+ 503.25137 251.0
[M]- 503.25247 251.0
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