CID 6320488

Tyr-ala-pro-ala-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C45H70N10O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)N
InChI
InChI=1S/C45H70N10O14/c1-9-23(6)36(43(66)51-29(19-33(47)57)39(62)50-30(20-34(58)59)40(63)52-31(45(68)69)17-21(2)3)54-42(65)35(22(4)5)53-37(60)24(7)48-41(64)32-11-10-16-55(32)44(67)25(8)49-38(61)28(46)18-26-12-14-27(56)15-13-26/h12-15,21-25,28-32,35-36,56H,9-11,16-20,46H2,1-8H3,(H2,47,57)(H,48,64)(H,49,61)(H,50,62)(H,51,66)(H,52,63)(H,53,60)(H,54,65)(H,58,59)(H,68,69)/t23-,24-,25-,28-,29-,30-,31-,32-,35-,36-/m0/s1
InChIKey
BIYCTPPLNVGGOG-VXVRDCSRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

974.5073 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 975.51458 312.4
[M+Na]+ 997.49652 303.8
[M-H]- 973.50002 320.7
[M+NH4]+ 992.54112 313.2
[M+K]+ 1013.4705 303.7
[M+H-H2O]+ 957.50456 286.4
[M+HCOO]- 1019.5055 312.3
[M+CH3COO]- 1033.5212 313.7
[M+Na-2H]- 995.48197 351.7
[M]+ 974.50675 347.5
[M]- 974.50785 347.5
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.