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 258.0
[M+Na]+ 631.21632 267.9
[M-H]- 607.21982 256.9
[M+NH4]+ 626.26092 260.9
[M+K]+ 647.19026 264.6
[M+H-H2O]+ 591.22436 245.0
[M+HCOO]- 653.22530 261.9
[M+CH3COO]- 667.24095 264.9
[M+Na-2H]- 629.20177 245.3
[M]+ 608.22655 273.8
[M]- 608.22765 273.8
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.