CID 135564966

Ec-17

Structural Information

Molecular Formula
C42H36N10O10S
SMILES
C1=CC(=CC=C1C(=O)N(CCNC(=S)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O)[C@@H](CCC(=O)N)C(=O)O)NCC7=CN=C8C(=N7)C(=O)NC(=N8)N
InChI
InChI=1S/C42H36N10O10S/c43-33(55)12-11-30(38(58)59)52(37(57)20-1-3-21(4-2-20)46-18-23-19-47-35-34(48-23)36(56)51-40(44)50-35)14-13-45-41(63)49-22-5-8-27-26(15-22)39(60)62-42(27)28-9-6-24(53)16-31(28)61-32-17-25(54)7-10-29(32)42/h1-10,15-17,19,30,46,53-54H,11-14,18H2,(H2,43,55)(H,58,59)(H2,45,49,63)(H3,44,47,50,51,56)/t30-/m0/s1
InChIKey
ZMTAPBHUSYTHBY-PMERELPUSA-N
Compound name
(2S)-5-amino-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

367
Patents

872.23364 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.24092 277.5
[M+Na]+ 895.22286 284.9
[M+NH4]+ 890.26746 283.8
[M+K]+ 911.19680 283.3
[M-H]- 871.22636 279.2
[M+Na-2H]- 893.20831 297.8
[M]+ 872.23309 282.5
[M]- 872.23419 282.5
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

patents stripe