CID 5479161

Boc-saa-7-vv-ome

Structural Information

Molecular Formula
C40H64N6O11
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@H]2CCC[C@@H]2C(=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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H64N6O11/c1-21(2)30(37(53)46-31(22(3)4)38(54)56-10)45-35(51)27-18-14-17-26(27)32(48)28(19-25-15-12-11-13-16-25)43-34(50)24(6)41-33(49)23(5)42-36(52)29(20-47)44-39(55)57-40(7,8)9/h11-13,15-16,21-24,26-32,47-48H,14,17-20H2,1-10H3,(H,41,49)(H,42,52)(H,43,50)(H,44,55)(H,45,51)(H,46,53)/t23-,24-,26-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
LTFAPJKCVABIFU-SVDJVBGPSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(1S,2S)-2-[(1S,2S)-1-hydroxy-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropyl]cyclopentanecarbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

804.4633 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.47058 271.8
[M+Na]+ 827.45252 270.2
[M-H]- 803.45602 279.4
[M+NH4]+ 822.49712 275.1
[M+K]+ 843.42646 266.8
[M+H-H2O]+ 787.46056 249.0
[M+HCOO]- 849.46150 275.5
[M+CH3COO]- 863.47715 310.2
[M+Na-2H]- 825.43797 308.3
[M]+ 804.46275 311.3
[M]- 804.46385 311.3
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.