CID 44620959

By

Structural Information

Molecular Formula
C25H43N13O10
SMILES
C1[C@@H](NC(=N[C@H]1O)N)[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N=C(C(=O)N2)CNC(=O)N)CO)CO)NC(=O)C[C@H](CCCN)N
InChI
InChI=1S/C25H43N13O10/c26-3-1-2-10(27)4-16(41)32-12-6-30-23(47)18(11-5-17(42)37-24(28)36-11)38-20(44)13(7-31-25(29)48)33-21(45)14(8-39)35-22(46)15(9-40)34-19(12)43/h10-12,14-15,17-18,39-40,42H,1-9,26-27H2,(H,30,47)(H,32,41)(H,34,43)(H,35,46)(H,38,44)(H3,28,36,37)(H3,29,31,48)/t10-,11+,12-,14-,15-,17-,18-/m0/s1
InChIKey
XWTILSPASIPYLP-XYMATORPSA-N
Compound name
(3S)-3,6-diamino-N-[(3S,9S,12S,15S)-3-[(4S,6R)-2-amino-4-hydroxy-1,4,5,6-tetrahydropyrimidin-6-yl]-6-[(carbamoylamino)methyl]-9,12-bis(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-en-15-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.32556 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.33284 244.7
[M+Na]+ 708.31478 249.5
[M+NH4]+ 703.35938 249.0
[M+K]+ 724.28872 245.1
[M-H]- 684.31828 242.2
[M+Na-2H]- 706.30023 258.5
[M]+ 685.32501 247.2
[M]- 685.32611 247.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.