CID 5479165

Saa-11-vv-ome

Structural Information

Molecular Formula
C31H51N6O10P
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)P(=O)(CCC(=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/C31H51N6O10P/c1-17(2)25(30(43)37-26(18(3)4)31(44)47-7)35-23(39)13-14-48(45,46)24(15-21-11-9-8-10-12-21)36-28(41)20(6)33-27(40)19(5)34-29(42)22(32)16-38/h8-12,17-20,22,24-26,38H,13-16,32H2,1-7H3,(H,33,40)(H,34,42)(H,35,39)(H,36,41)(H,37,43)(H,45,46)/t19-,20-,22-,24+,25-,26-/m0/s1
InChIKey
QNEGZKIGTFPZCG-SXQAKRNSSA-N
Compound name
[(1R)-1-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-2-phenylethyl]-[3-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

698.34045 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.34773 247.0
[M+Na]+ 721.32967 246.5
[M-H]- 697.33317 252.9
[M+NH4]+ 716.37427 250.0
[M+K]+ 737.30361 240.3
[M+H-H2O]+ 681.33771 226.2
[M+HCOO]- 743.33865 251.2
[M+CH3COO]- 757.35430 292.7
[M+Na-2H]- 719.31512 283.2
[M]+ 698.33990 282.0
[M]- 698.34100 282.0
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.