CID 16686088

Mv-6401

Structural Information

Molecular Formula
C34H34ClInN4O3
SMILES
CCC1=C(C2=NC1=CC3=C(C4=C5N3[In](N6C(=CC7=NC(=C5CC4=O)[C@H]([C@@H]7C)CCC(=O)OC)C(=C(C6=C2)C=C)C)Cl)C)C
InChI
InChI=1S/C34H35N4O3.ClH.In/c1-8-20-16(3)24-13-26-18(5)22(10-11-31(40)41-7)33(37-26)23-12-30(39)32-19(6)27(38-34(23)32)15-29-21(9-2)17(4)25(36-29)14-28(20)35-24;;/h8,13-15,18,22H,1,9-12H2,2-7H3,(H-,35,36,37,38,39);1H;/q-1;;+3/p-2/t18-,22-;;/m0../s1
InChIKey
JNKZEAZXVUNYPF-BZKLBDBUSA-L
Compound name
methyl 3-[(8S,9S)-23-chloro-14-ethenyl-19-ethyl-9,13,18,25-tetramethyl-4-oxo-1,24,26,27-tetraza-23-indaheptacyclo[10.10.2.13,22.17,10.117,20.02,6.015,24]heptacosa-2,6,10(27),11,13,15,17(26),18,20,22(25)-decaen-8-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.1358 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.14308 251.6
[M+Na]+ 719.12502 260.6
[M-H]- 695.12852 250.8
[M+NH4]+ 714.16962 262.1
[M+K]+ 735.09896 256.7
[M+H-H2O]+ 679.13306 253.2
[M+HCOO]- 741.13400 256.5
[M+CH3COO]- 755.14965 255.8
[M+Na-2H]- 717.11047 237.5
[M]+ 696.13525 266.2
[M]- 696.13635 266.2
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.