CID 69606491

Pd007127

Structural Information

Molecular Formula
C37H45N4O7P
SMILES
C1CCC2(CC1)C(=O)N[C@H](C(=O)NC[C@@H](CC=C[C@@H](CC(=O)N2)C3=CC=C(C=C3)CP(=O)(O)O)CC4=CC=CC5=CC=CC=C54)CC(=O)N
InChI
InChI=1S/C37H45N4O7P/c38-33(42)22-32-35(44)39-23-26(20-30-12-7-10-28-9-2-3-13-31(28)30)8-6-11-29(27-16-14-25(15-17-27)24-49(46,47)48)21-34(43)41-37(36(45)40-32)18-4-1-5-19-37/h2-3,6-7,9-17,26,29,32H,1,4-5,8,18-24H2,(H2,38,42)(H,39,44)(H,40,45)(H,41,43)(H2,46,47,48)/t26-,29-,32-/m0/s1
InChIKey
RHYFMOCFCFUTNH-OBWKWBNQSA-N
Compound name
[4-[(10R,14S,18S)-18-(2-amino-2-oxoethyl)-14-(naphthalen-1-ylmethyl)-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl]phenyl]methylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.3026 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.30988 255.3
[M+Na]+ 711.29182 250.9
[M-H]- 687.29532 251.8
[M+NH4]+ 706.33642 244.7
[M+K]+ 727.26576 246.3
[M+H-H2O]+ 671.29986 243.9
[M+HCOO]- 733.30080 254.9
[M+CH3COO]- 747.31645 263.1
[M+Na-2H]- 709.27727 246.8
[M]+ 688.30205 236.8
[M]- 688.30315 236.8
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.