CID 137139679

3-[(21s,22s)-26-ethyl-4-hydroxy-16-[(1r)-1-hydroxyethyl]-12,17,21-trimethyl-11-(2-methylpropyl)-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
C36H42N4O4
SMILES
CCC1=C2C=C3C(=C(C(=N3)C=C4C(=C(C(=N4)C=C5[C@H]([C@@H](C(=C6C=C(C1=C6N2)O)N5)CCC(=O)O)C)C)[C@@H](C)O)C)CC(C)C
InChI
InChI=1S/C36H42N4O4/c1-8-21-28-15-29-23(11-16(2)3)18(5)25(37-29)14-30-33(20(7)41)19(6)27(38-30)13-26-17(4)22(9-10-32(43)44)35(39-26)24-12-31(42)34(21)36(24)40-28/h12-17,20,22,39-42H,8-11H2,1-7H3,(H,43,44)/t17-,20+,22-/m0/s1
InChIKey
ZSHOOLGIZBBVGP-WEYGHZABSA-N
Compound name
3-[(21S,22S)-26-ethyl-4-hydroxy-16-[(1R)-1-hydroxyethyl]-12,17,21-trimethyl-11-(2-methylpropyl)-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

594.3206 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32788 246.0
[M+Na]+ 617.30982 254.2
[M+NH4]+ 612.35442 249.4
[M+K]+ 633.28376 258.6
[M-H]- 593.31332 243.4
[M+Na-2H]- 615.29527 237.3
[M]+ 594.32005 246.0
[M]- 594.32115 246.0
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.