CID 466955

(d)gln-asn-phe-pro-ile-val macrocylic deriv.

Structural Information

Molecular Formula
C37H57N9O10
SMILES
CC[C@H](C)C(C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@@H]1CCCN1CC([C@@H]2CC3=CC=C(C=C3)OCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)O
InChI
InChI=1S/C37H57N9O10/c1-5-20(4)32(37(55)44-31(19(2)3)33(40)51)45-36(54)26-7-6-14-46(26)17-27(47)24-15-21-8-10-22(11-9-21)56-18-30(50)41-23(12-13-28(38)48)34(52)43-25(16-29(39)49)35(53)42-24/h8-11,19-20,23-27,31-32,47H,5-7,12-18H2,1-4H3,(H2,38,48)(H2,39,49)(H2,40,51)(H,41,50)(H,42,53)(H,43,52)(H,44,55)(H,45,54)/t20-,23+,24-,25-,26-,27?,31-,32?/m0/s1
InChIKey
QONZMKKHDMIHPY-VMLAJVSWSA-N
Compound name
(2S)-N-[(3S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-1-[2-[(6R,9S,12S)-9-(2-amino-2-oxoethyl)-6-(3-amino-3-oxopropyl)-4,7,10-trioxo-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2-hydroxyethyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

787.42285 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.43013 264.7
[M+Na]+ 810.41207 262.4
[M-H]- 786.41557 257.2
[M+NH4]+ 805.45667 262.4
[M+K]+ 826.38601 253.0
[M+H-H2O]+ 770.42011 239.1
[M+HCOO]- 832.42105 263.3
[M+CH3COO]- 846.43670 266.1
[M+Na-2H]- 808.39752 274.6
[M]+ 787.42230 284.7
[M]- 787.42340 284.7
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.