CID 136125615

97659-67-1

Structural Information

Molecular Formula
C34H32N4O7
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)O)C4=N3)C(=O)O)O)C)C(=O)O
InChI
InChI=1S/C34H32N4O7/c1-6-16-13(3)19-10-20-14(4)18(8-9-25(39)40)30(37-20)28-29(34(44)45)32(41)26-15(5)21(38-31(26)28)11-23-17(7-2)27(33(42)43)24(36-23)12-22(16)35-19/h6,10-12,14,18,29,37,41H,1,7-9H2,2-5H3,(H,39,40)(H,42,43)(H,44,45)/t14-,18-,29?/m0/s1
InChIKey
XQMNZILUJXUOOA-ARIAUJDDSA-N
Compound name
(21S,22S)-22-(2-carboxyethyl)-16-ethenyl-11-ethyl-4-hydroxy-17,21,26-trimethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3,12-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.2271 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.23438 244.2
[M+Na]+ 631.21632 259.6
[M+NH4]+ 626.26092 245.6
[M+K]+ 647.19026 257.4
[M-H]- 607.21982 239.8
[M+Na-2H]- 629.20177 246.2
[M]+ 608.22655 243.2
[M]- 608.22765 243.2
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.