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 244.2
[M+Na]+ 617.30982 249.6
[M-H]- 593.31332 241.9
[M+NH4]+ 612.35442 253.4
[M+K]+ 633.28376 246.6
[M+H-H2O]+ 577.31786 247.3
[M+HCOO]- 639.31880 247.7
[M+CH3COO]- 653.33445 247.4
[M+Na-2H]- 615.29527 231.2
[M]+ 594.32005 253.5
[M]- 594.32115 253.5
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.