CID 9897468

Sf1126

Structural Information

Molecular Formula
C39H49N8O14
SMILES
C1COCC[N+]1(COC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-20-31(51)45-27(18-33(52)53)37(56)46-28(21-48)38(57)58)44-30(50)11-12-34(54)60-22-47(14-16-59-17-15-47)32-19-29(49)25-9-4-8-24(35(25)61-32)23-6-2-1-3-7-23/h1-4,6-9,19,26-28,48H,5,10-18,20-22H2,(H9-,40,41,42,43,44,45,46,50,51,52,53,55,56,57,58)/p+1/t26-,27-,28-/m0/s1
InChIKey
SVNJBEMPMKWDCO-KCHLEUMXSA-O
Compound name
(3S)-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-[[2-[[(2S)-5-(diaminomethylideneamino)-2-[[4-oxo-4-[[4-(4-oxo-8-phenylchromen-2-yl)morpholin-4-ium-4-yl]methoxy]butanoyl]amino]pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

16
References

3724
Patents

853.33685 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.34413 279.6
[M+Na]+ 876.32607 277.9
[M-H]- 852.32957 280.9
[M+NH4]+ 871.37067 282.0
[M+K]+ 892.30001 275.3
[M+H-H2O]+ 836.33411 261.5
[M+HCOO]- 898.33505 282.3
[M+CH3COO]- 912.35070 284.9
[M+Na-2H]- 874.31152 316.7
[M]+ 853.33630 323.1
[M]- 853.33740 323.1
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

patents stripe