CID 451631

Saa-iii-vv-ome

Structural Information

Molecular Formula
C32H52N6O10
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H](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/C32H52N6O10/c1-16(2)26(31(46)38-27(17(3)4)32(47)48-7)37-25(42)13-12-24(41)23(14-20-8-10-21(40)11-9-20)36-29(44)19(6)34-28(43)18(5)35-30(45)22(33)15-39/h8-11,16-19,22-24,26-27,39-41H,12-15,33H2,1-7H3,(H,34,43)(H,35,45)(H,36,44)(H,37,42)(H,38,46)/t18-,19-,22-,23-,24-,26-,27-/m0/s1
InChIKey
KBNZUJBRBPWPAS-PJFHMAGRSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-4-hydroxy-6-(4-hydroxyphenyl)hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3745 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38178 255.7
[M+Na]+ 703.36372 253.9
[M-H]- 679.36722 260.7
[M+NH4]+ 698.40832 258.4
[M+K]+ 719.33766 249.0
[M+H-H2O]+ 663.37176 234.9
[M+HCOO]- 725.37270 259.3
[M+CH3COO]- 739.38835 290.8
[M+Na-2H]- 701.34917 293.6
[M]+ 680.37395 294.5
[M]- 680.37505 294.5
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.