CID 487456

Mpr-ivifd-(+/-)abu

Structural Information

Molecular Formula
C38H60N6O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CC)C(=O)O)NC(=O)CCOC
InChI
InChI=1S/C38H60N6O11/c1-9-22(6)31(42-28(45)17-18-55-8)37(52)43-30(21(4)5)35(50)44-32(23(7)10-2)36(51)41-26(19-24-15-13-12-14-16-24)33(48)40-27(20-29(46)47)34(49)39-25(11-3)38(53)54/h12-16,21-23,25-27,30-32H,9-11,17-20H2,1-8H3,(H,39,49)(H,40,48)(H,41,51)(H,42,45)(H,43,52)(H,44,50)(H,46,47)(H,53,54)/t22-,23-,25?,26-,27-,30-,31-,32?/m0/s1
InChIKey
HSAQMRUJDOYFGA-OZMFRBLVSA-N
Compound name
(3S)-4-(1-carboxypropylamino)-3-[[(2S)-2-[[(3S)-2-[[(2S)-2-[[(2S,3S)-2-(3-methoxypropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

776.432 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.43928 271.8
[M+Na]+ 799.42122 269.0
[M-H]- 775.42472 278.4
[M+NH4]+ 794.46582 274.5
[M+K]+ 815.39516 262.3
[M+H-H2O]+ 759.42926 249.9
[M+HCOO]- 821.43020 275.0
[M+CH3COO]- 835.44585 307.7
[M+Na-2H]- 797.40667 310.6
[M]+ 776.43145 312.5
[M]- 776.43255 312.5
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.