CID 129907471

Ferrous; (3s,6s,9s,15s,18s,21s,23s)-9-amino-6-(2-amino-2-oxo-ethyl)-23-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-18-(1h-indol-3-ylmethyl)-3-[(1s)-1-methylpropyl]-2,5,8,11,17,20-hexaoxo-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C41H53N13O8
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](CCNC(=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)C6C=CC=C6
InChI
InChI=1S/C41H53N13O8/c1-3-21(2)35-41(62)53-19-24(54-20-31(51-52-54)22-8-4-5-9-22)15-32(53)40(61)49-29(14-23-18-46-27-11-7-6-10-25(23)27)38(59)47-28(36(44)57)12-13-45-34(56)16-26(42)37(58)48-30(17-33(43)55)39(60)50-35/h4-11,18,20-22,24,26,28-30,32,35,46H,3,12-17,19,42H2,1-2H3,(H2,43,55)(H2,44,57)(H,45,56)(H,47,59)(H,48,58)(H,49,61)(H,50,60)/t21-,24-,26-,28-,29-,30-,32-,35-/m0/s1
InChIKey
XIQPAQIPFUOKCJ-WIHSGGFSSA-N
Compound name
(3S,6S,9S,15S,18S,21S,23S)-9-amino-6-(2-amino-2-oxoethyl)-3-[(2S)-butan-2-yl]-23-(4-cyclopenta-2,4-dien-1-yltriazol-1-yl)-18-(1H-indol-3-ylmethyl)-2,5,8,11,17,20-hexaoxo-1,4,7,12,16,19-hexazabicyclo[19.3.0]tetracosane-15-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

855.414 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.42128 262.7
[M+Na]+ 878.40322 267.6
[M-H]- 854.40672 250.5
[M+NH4]+ 873.44782 260.3
[M+K]+ 894.37716 258.8
[M+H-H2O]+ 838.41126 231.9
[M+HCOO]- 900.41220 260.9
[M+CH3COO]- 914.42785 263.7
[M+Na-2H]- 876.38867 250.7
[M]+ 855.41345 275.2
[M]- 855.41455 275.2
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.