CID 451627

Boc-saa-i-vv-ome

Structural Information

Molecular Formula
C37H60N6O11
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC1=CC=CC=C1)[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H60N6O11/c1-20(2)29(33(49)42-30(21(3)4)35(51)53-11)41-28(46)18-27(45)26(17-24-15-13-12-14-16-24)43(10)34(50)23(6)39-31(47)22(5)38-32(48)25(19-44)40-36(52)54-37(7,8)9/h12-16,20-23,25-27,29-30,44-45H,17-19H2,1-11H3,(H,38,48)(H,39,47)(H,40,52)(H,41,46)(H,42,49)/t22-,23-,25-,26-,27-,29-,30-/m0/s1
InChIKey
XASNPUUQPBYCIC-YIJMGOARSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]-methylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.432 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.43928 263.5
[M+Na]+ 787.42122 261.7
[M-H]- 763.42472 270.9
[M+NH4]+ 782.46582 266.7
[M+K]+ 803.39516 253.6
[M+H-H2O]+ 747.42926 241.9
[M+HCOO]- 809.43020 267.4
[M+CH3COO]- 823.44585 305.7
[M+Na-2H]- 785.40667 303.0
[M]+ 764.43145 305.1
[M]- 764.43255 305.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.