CID 467071

(3s,6s,9s)-3-[(1s)-2-[(2s)-2-[[(1s,2s)-1-[[(1s)-1-carbamoyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]pyrrolidin-1-yl]-1-hydroxy-ethyl]-9-(3-guanidinopropyl)-5,8,11-trioxo-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-6-carboxamide

Structural Information

Molecular Formula
C37H59N11O9
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1C[C@@H]([C@@H]2CC3=CC=C(C=C3)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2)C(=O)N)CCCN=C(N)N)O
InChI
InChI=1S/C37H59N11O9/c1-5-20(4)29(35(55)45-28(19(2)3)31(38)51)46-34(54)25-9-7-15-48(25)17-26(49)24-16-21-10-12-22(13-11-21)57-18-27(50)43-23(8-6-14-42-37(40)41)33(53)47-30(32(39)52)36(56)44-24/h10-13,19-20,23-26,28-30,49H,5-9,14-18H2,1-4H3,(H2,38,51)(H2,39,52)(H,43,50)(H,44,56)(H,45,55)(H,46,54)(H,47,53)(H4,40,41,42)/t20-,23-,24-,25-,26-,28-,29-,30-/m0/s1
InChIKey
PVKRFERQRIDBKE-ZNMUKDDASA-N
Compound name
(6S,9S,12S)-12-[(1S)-2-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-hydroxyethyl]-6-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-triene-9-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

801.4497 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 802.45698 264.0
[M+Na]+ 824.43892 261.1
[M-H]- 800.44242 256.1
[M+NH4]+ 819.48352 261.7
[M+K]+ 840.41286 254.1
[M+H-H2O]+ 784.44696 238.3
[M+HCOO]- 846.44790 262.4
[M+CH3COO]- 860.46355 265.1
[M+Na-2H]- 822.42437 277.6
[M]+ 801.44915 285.7
[M]- 801.45025 285.7
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.