CID 155803646

(2~{r})-2-oxidanyl-2-[(6~{s},9~{s},12~{s},15~{s},17~{s})-6,10,12,17-tetramethyl-3-methylidene-7-oxidanyl-2,5,8,11,14-pentakis(oxidanylidene)-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]ethanamide

Structural Information

Molecular Formula
C20H29N5O9
SMILES
C[C@H]1C[C@H]2C(=O)O[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)NC(=C)C(=O)N2C1)C)O)[C@H](C(=O)N)O)C)C
InChI
InChI=1S/C20H29N5O9/c1-8-6-12-20(32)34-11(4)18(30)23(5)13(14(26)15(21)27)19(31)25(33)10(3)16(28)22-9(2)17(29)24(12)7-8/h8,10-14,26,33H,2,6-7H2,1,3-5H3,(H2,21,27)(H,22,28)/t8-,10-,11-,12-,13-,14+/m0/s1
InChIKey
OPGOHWRVFNUNKK-GBIYJBALSA-N
Compound name
(2R)-2-hydroxy-2-[(6S,9S,12S,15S,17S)-7-hydroxy-6,10,12,17-tetramethyl-3-methylidene-2,5,8,11,14-pentaoxo-13-oxa-1,4,7,10-tetrazabicyclo[13.3.0]octadecan-9-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.19653 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.20381 212.0
[M+Na]+ 506.18575 218.2
[M-H]- 482.18925 208.0
[M+NH4]+ 501.23035 211.1
[M+K]+ 522.15969 216.3
[M+H-H2O]+ 466.19379 210.1
[M+HCOO]- 528.19473 214.0
[M+CH3COO]- 542.21038 236.7
[M+Na-2H]- 504.17120 200.3
[M]+ 483.19598 205.6
[M]- 483.19708 205.6
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.