CID 451642

Saa-12-vv-ome

Structural Information

Molecular Formula
C34H55N6O10P
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(C2CCCC2C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C34H55N6O10P/c1-18(2)27(33(46)40-28(19(3)4)34(47)50-7)39-31(44)23-14-11-15-25(23)51(48,49)26(16-22-12-9-8-10-13-22)38-30(43)21(6)36-29(42)20(5)37-32(45)24(35)17-41/h8-10,12-13,18-21,23-28,41H,11,14-17,35H2,1-7H3,(H,36,42)(H,37,45)(H,38,43)(H,39,44)(H,40,46)(H,48,49)/t20-,21-,23?,24-,25?,26+,27-,28-/m0/s1
InChIKey
ZPVMCCHLCDLGSU-MGJFPLSCSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[2-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]cyclopentyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

738.3717 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.37898 256.1
[M+Na]+ 761.36092 255.9
[M-H]- 737.36442 263.2
[M+NH4]+ 756.40552 259.6
[M+K]+ 777.33486 253.6
[M+H-H2O]+ 721.36896 234.3
[M+HCOO]- 783.36990 260.4
[M+CH3COO]- 797.38555 299.3
[M+Na-2H]- 759.34637 289.9
[M]+ 738.37115 291.2
[M]- 738.37225 291.2
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.