CID 86268043

Csp7

Structural Information

Molecular Formula
C39H57N7O12
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI
InChI=1S/C39H57N7O12/c1-19(2)28(35(53)46-32(23(6)50)39(57)58)42-37(55)31(22(5)49)44-34(52)27(18-25-15-11-8-12-16-25)41-36(54)29(20(3)47)45-38(56)30(21(4)48)43-33(51)26(40)17-24-13-9-7-10-14-24/h7-16,19-23,26-32,47-50H,17-18,40H2,1-6H3,(H,41,54)(H,42,55)(H,43,51)(H,44,52)(H,45,56)(H,46,53)(H,57,58)/t20-,21-,22-,23-,26+,27+,28+,29+,30+,31+,32+/m1/s1
InChIKey
MPQBITKUSWZKQD-DVPOGPKQSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

815.4065 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.41378 280.1
[M+Na]+ 838.39572 276.2
[M-H]- 814.39922 288.1
[M+NH4]+ 833.44032 282.9
[M+K]+ 854.36966 272.6
[M+H-H2O]+ 798.40376 255.7
[M+HCOO]- 860.40470 283.0
[M+CH3COO]- 874.42035 285.3
[M+Na-2H]- 836.38117 320.8
[M]+ 815.40595 322.9
[M]- 815.40705 322.9
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.