CID 129907486

Ferrous; (3s,6s,9s,17s,20s,23s,25s)-9-amino-6-(2-amino-2-oxo-ethyl)-25-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-3-cyclopropyl-20-(1h-indol-3-ylmethyl)-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
C42H53N13O8
SMILES
C1CCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C[C@H](C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C1)C(=O)N)CC3=CNC4=CC=CC=C43)N5C=C(N=N5)C6C=CC=C6)C7CC7)CC(=O)N)N
InChI
InChI=1S/C42H53N13O8/c43-27-17-35(57)46-14-6-5-11-29(37(45)58)48-39(60)30(15-24-19-47-28-10-4-3-9-26(24)28)50-41(62)33-16-25(55-21-32(52-53-55)22-7-1-2-8-22)20-54(33)42(63)36(23-12-13-23)51-40(61)31(18-34(44)56)49-38(27)59/h1-4,7-10,19,21-23,25,27,29-31,33,36,47H,5-6,11-18,20,43H2,(H2,44,56)(H2,45,58)(H,46,57)(H,48,60)(H,49,59)(H,50,62)(H,51,61)/t25-,27-,29-,30-,31-,33-,36-/m0/s1
InChIKey
CWDHKZGSGIDQNW-GWIMMWFZSA-N
Compound name
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-25-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-3-cyclopropyl-20-(1H-indol-3-ylmethyl)-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

867.414 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.42128 244.4
[M+Na]+ 890.40322 251.7
[M-H]- 866.40672 233.1
[M+NH4]+ 885.44782 242.9
[M+K]+ 906.37716 242.6
[M+H-H2O]+ 850.41126 212.5
[M+HCOO]- 912.41220 243.9
[M+CH3COO]- 926.42785 247.0
[M+Na-2H]- 888.38867 235.3
[M]+ 867.41345 255.3
[M]- 867.41455 255.3
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.