CID 129907276

Ferrous; (3s,6s,9s,17s,20s,23s,25s)-9-amino-6-(2-amino-2-oxo-ethyl)-20-(benzothiophen-3-ylmethyl)-3-butyl-25-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C43H56N12O8S
SMILES
CCCC[C@H]1C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)N)C(=O)N)CC3=CSC4=CC=CC=C43)N5C=C(N=N5)C6C=CC=C6
InChI
InChI=1S/C43H56N12O8S/c1-2-3-13-30-43(63)54-21-26(55-22-33(52-53-55)24-10-4-5-11-24)18-34(54)42(62)51-31(17-25-23-64-35-15-7-6-12-27(25)35)40(60)48-29(38(46)58)14-8-9-16-47-37(57)19-28(44)39(59)50-32(20-36(45)56)41(61)49-30/h4-7,10-12,15,22-24,26,28-32,34H,2-3,8-9,13-14,16-21,44H2,1H3,(H2,45,56)(H2,46,58)(H,47,57)(H,48,60)(H,49,61)(H,50,59)(H,51,62)/t26-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
VPUCYAIBVYRAHH-ICOSMBFRSA-N
Compound name
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-20-(1-benzothiophen-3-ylmethyl)-3-butyl-25-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-2,5,8,11,19,22-hexaoxo-1,4,7,12,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.4065 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.41378 267.2
[M+Na]+ 923.39572 274.8
[M-H]- 899.39922 257.1
[M+NH4]+ 918.44032 266.4
[M+K]+ 939.36966 265.3
[M+H-H2O]+ 883.40376 237.0
[M+HCOO]- 945.40470 266.8
[M+CH3COO]- 959.42035 269.5
[M+Na-2H]- 921.38117 257.7
[M]+ 900.40595 283.8
[M]- 900.40705 283.8
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.