CID 129907429

Ferrous; (3s,6s,9s,17s,20s,23s,25s)-9-amino-6-(2-amino-2-oxo-ethyl)-3-cyclohexyl-25-(4-cyclopenta-2,4-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; cyclopenta-1,3-diene

Structural Information

Molecular Formula
C45H59N13O8
SMILES
C1CCC(CC1)[C@H]2C(=O)N3C[C@H](C[C@H]3C(=O)N[C@H](C(=O)N[C@@H](CCCCNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)N)C(=O)N)CC4=CNC5=CC=CC=C54)N6C=C(N=N6)C7C=CC=C7
InChI
InChI=1S/C45H59N13O8/c46-30-20-38(60)49-17-9-8-16-32(40(48)61)51-42(63)33(18-27-22-50-31-15-7-6-14-29(27)31)53-44(65)36-19-28(58-24-35(55-56-58)25-10-4-5-11-25)23-57(36)45(66)39(26-12-2-1-3-13-26)54-43(64)34(21-37(47)59)52-41(30)62/h4-7,10-11,14-15,22,24-26,28,30,32-34,36,39,50H,1-3,8-9,12-13,16-21,23,46H2,(H2,47,59)(H2,48,61)(H,49,60)(H,51,63)(H,52,62)(H,53,65)(H,54,64)/t28-,30-,32-,33-,34-,36-,39-/m0/s1
InChIKey
DOKMBXRLGXICLC-LMVCAAJCSA-N
Compound name
(3S,6S,9S,17S,20S,23S,25S)-9-amino-6-(2-amino-2-oxoethyl)-3-cyclohexyl-25-(4-cyclopenta-2,4-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

0
References

0
Patents

909.46094 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.46822 258.9
[M+Na]+ 932.45016 263.8
[M-H]- 908.45366 246.4
[M+NH4]+ 927.49476 256.4
[M+K]+ 948.42410 256.1
[M+H-H2O]+ 892.45820 227.1
[M+HCOO]- 954.45914 257.1
[M+CH3COO]- 968.47479 260.0
[M+Na-2H]- 930.43561 248.6
[M]+ 909.46039 269.9
[M]- 909.46149 269.9
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.