CID 137139689

3-[(21s,22s)-26-ethyl-4-hydroxy-16-[(1r)-1-hydroxyethyl]-12,17,21-trimethyl-11-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid

Structural Information

Molecular Formula
C35H40N4O4
SMILES
CCCC1=C(C2=NC1=CC3=C(C4=C(N3)C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)[C@@H](C)O)N5)C)CCC(=O)O)C=C4O)CC)C
InChI
InChI=1S/C35H40N4O4/c1-7-9-21-16(3)24-14-29-32(19(6)40)18(5)26(37-29)13-25-17(4)22(10-11-31(42)43)34(38-25)23-12-30(41)33-20(8-2)27(39-35(23)33)15-28(21)36-24/h12-15,17,19,22,38-41H,7-11H2,1-6H3,(H,42,43)/t17-,19+,22-/m0/s1
InChIKey
XVONPMFBWQXFND-KPLVRAHFSA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21-trimethyl-11-propyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,3,5,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

580.30493 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.31221 239.7
[M+Na]+ 603.29415 246.0
[M-H]- 579.29765 237.4
[M+NH4]+ 598.33875 249.5
[M+K]+ 619.26809 242.4
[M+H-H2O]+ 563.30219 242.5
[M+HCOO]- 625.30313 244.4
[M+CH3COO]- 639.31878 243.4
[M+Na-2H]- 601.27960 227.9
[M]+ 580.30438 249.3
[M]- 580.30548 249.3
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.