CID 134816093

Ferrous; (3s,6s,9r,17r,20s,23s,25s)-9-amino-6-(2-amino-2-oxo-ethyl)-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-20-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-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
C43H57N13O8
SMILES
CC[C@H](C)[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=CNC4=CC=CC=C43)N5C=C(N=N5)C6=CC=CC6
InChI
InChI=1S/C43H57N13O8/c1-3-23(2)37-43(64)55-21-26(56-22-33(53-54-56)24-10-4-5-11-24)17-34(55)42(63)51-31(16-25-20-48-29-13-7-6-12-27(25)29)40(61)49-30(38(46)59)14-8-9-15-47-36(58)18-28(44)39(60)50-32(19-35(45)57)41(62)52-37/h4-7,10,12-13,20,22-23,26,28,30-32,34,37,48H,3,8-9,11,14-19,21,44H2,1-2H3,(H2,45,57)(H2,46,59)(H,47,58)(H,49,61)(H,50,60)(H,51,63)(H,52,62)/t23-,26-,28+,30+,31-,32-,34-,37-/m0/s1
InChIKey
HRDHDZJIMJZGPX-VKSNCGKUSA-N
Compound name
(3S,6S,9R,17R,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-25-(4-cyclopenta-1,3-dien-1-yltriazol-1-yl)-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

1
References

0
Patents

883.4453 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.45258 263.8
[M+Na]+ 906.43452 268.8
[M-H]- 882.43802 251.8
[M+NH4]+ 901.47912 261.5
[M+K]+ 922.40846 259.8
[M+H-H2O]+ 866.44256 232.2
[M+HCOO]- 928.44350 262.0
[M+CH3COO]- 942.45915 264.8
[M+Na-2H]- 904.41997 252.5
[M]+ 883.44475 276.4
[M]- 883.44585 276.4
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.