CID 138319181

Cusperin a

Structural Information

Molecular Formula
C26H42N4O8
SMILES
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N/C=C/C(C)[C@H](C(C)C(=O)N2CCC[C@H]2C(=O)NCC(=O)N)O)O)OC)C
InChI
InChI=1S/C26H42N4O8/c1-14(9-10-28-24(35)22(33)26(37-6)12-15(2)16(3)18(5)38-26)21(32)17(4)25(36)30-11-7-8-19(30)23(34)29-13-20(27)31/h9-10,14,16-19,21-22,32-33H,2,7-8,11-13H2,1,3-6H3,(H2,27,31)(H,28,35)(H,29,34)/b10-9+/t14?,16-,17?,18-,19+,21-,22-,26-/m1/s1
InChIKey
VANNEGUZJFATRF-ZXJKYMOHSA-N
Compound name
(2S)-N-(2-amino-2-oxoethyl)-1-[(E,3R)-3-hydroxy-6-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-2,4-dimethylhex-5-enoyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.3003 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.30758 228.0
[M+Na]+ 561.28952 224.0
[M-H]- 537.29302 228.4
[M+NH4]+ 556.33412 230.8
[M+K]+ 577.26346 225.9
[M+H-H2O]+ 521.29756 222.1
[M+HCOO]- 583.29850 233.9
[M+CH3COO]- 597.31415 256.3
[M+Na-2H]- 559.27497 215.9
[M]+ 538.29975 223.7
[M]- 538.30085 223.7
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

No patent data available for this compound.