CID 465692

Cbz-tyr-val-sta-ala-sta-oh

Structural Information

Molecular Formula
C41H61N5O11
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)OCC2=CC=CC=C2)O
InChI
InChI=1S/C41H61N5O11/c1-23(2)17-30(33(48)20-35(50)42-26(7)38(53)43-31(18-24(3)4)34(49)21-36(51)52)44-40(55)37(25(5)6)46-39(54)32(19-27-13-15-29(47)16-14-27)45-41(56)57-22-28-11-9-8-10-12-28/h8-16,23-26,30-34,37,47-49H,17-22H2,1-7H3,(H,42,50)(H,43,53)(H,44,55)(H,45,56)(H,46,54)(H,51,52)/t26-,30-,31-,32-,33-,34-,37-/m0/s1
InChIKey
ADXHQLZNZBMXKP-MSQJMBMRSA-N
Compound name
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoyl]amino]-6-methylheptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

799.43677 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.44405 276.1
[M+Na]+ 822.42599 275.5
[M-H]- 798.42949 283.2
[M+NH4]+ 817.47059 279.5
[M+K]+ 838.39993 267.9
[M+H-H2O]+ 782.43403 253.3
[M+HCOO]- 844.43497 280.0
[M+CH3COO]- 858.45062 306.5
[M+Na-2H]- 820.41144 313.6
[M]+ 799.43622 318.5
[M]- 799.43732 318.5
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.