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 255.8
[M+Na]+ 708.31478 252.6
[M-H]- 684.31828 239.5
[M+NH4]+ 703.35938 249.9
[M+K]+ 724.28872 241.5
[M+H-H2O]+ 668.32282 227.1
[M+HCOO]- 730.32376 250.9
[M+CH3COO]- 744.33941 254.2
[M+Na-2H]- 706.30023 265.3
[M]+ 685.32501 258.1
[M]- 685.32611 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.