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]+ 686.332836 255.8
[M+Na]+ 708.314778 252.6
[M-H]- 684.318284 239.5
[M+NH4]+ 703.359383 249.9
[M+K]+ 724.288718 241.5
[M+H-H2O]+ 668.322820 227.1
[M+HCOO]- 730.323761 250.9
[M+CH3COO]- 744.339411 254.2
[M+Na-2H]- 706.300226 265.3
[M]+ 685.32501142 258.1
[M]- 685.32610858 258.1
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.