CID 155801640

Dtxsid901046620

Structural Information

Molecular Formula
C26H43N3O9
SMILES
C[C@H]1[C@H](O[C@](CC1=C)([C@@H](C(=O)N/C=C/C(CO)[C@H](C(C)C(=O)N2CCC[C@H]2[C@@H](CC(=O)N)O)O)O)OC)C
InChI
InChI=1S/C26H43N3O9/c1-14-12-26(37-5,38-17(4)15(14)2)23(34)24(35)28-9-8-18(13-30)22(33)16(3)25(36)29-10-6-7-19(29)20(31)11-21(27)32/h8-9,15-20,22-23,30-31,33-34H,1,6-7,10-13H2,2-5H3,(H2,27,32)(H,28,35)/b9-8+/t15-,16?,17-,18?,19+,20-,22+,23-,26-/m1/s1
InChIKey
AYSMYLUVPGMSKV-PLXAKVCMSA-N
Compound name
(3R)-3-hydroxy-3-[(2S)-1-[(E,3R)-3-hydroxy-6-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-4-(hydroxymethyl)-2-methylhex-5-enoyl]pyrrolidin-2-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.2999 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.30718 227.6
[M+Na]+ 564.28912 223.1
[M-H]- 540.29262 225.3
[M+NH4]+ 559.33372 229.2
[M+K]+ 580.26306 224.8
[M+H-H2O]+ 524.29716 222.3
[M+HCOO]- 586.29810 229.5
[M+CH3COO]- 600.31375 250.8
[M+Na-2H]- 562.27457 214.3
[M]+ 541.29935 222.7
[M]- 541.30045 222.7
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.