CID 16077070

Acetyl-nh-ser-leu-asn-phe-[.psi.]-pro-ile-val-nh-acetyl

Structural Information

Molecular Formula
C43H69N9O11
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NC(=O)C)NC(=O)[C@@H]1CCCN1C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C43H69N9O11/c1-9-25(6)37(43(63)50-36(24(4)5)42(62)46-27(8)55)51-41(61)33-16-13-17-52(33)21-34(56)29(19-28-14-11-10-12-15-28)47-39(59)31(20-35(44)57)49-38(58)30(18-23(2)3)48-40(60)32(22-53)45-26(7)54/h10-12,14-15,23-25,29-34,36-37,53,56H,9,13,16-22H2,1-8H3,(H2,44,57)(H,45,54)(H,47,59)(H,48,60)(H,49,58)(H,50,63)(H,51,61)(H,46,55,62)/t25-,29-,30-,31-,32-,33-,34+,36-,37-/m0/s1
InChIKey
NIJRCZRKSPJKEQ-LJVCHTTISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S,3R)-4-[(2S)-2-[[(2S,3S)-1-[[(2S)-1-acetamido-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.51166 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.51894 296.6
[M+Na]+ 910.50088 291.4
[M-H]- 886.50438 303.4
[M+NH4]+ 905.54548 298.5
[M+K]+ 926.47482 289.8
[M+H-H2O]+ 870.50892 271.8
[M+HCOO]- 932.50986 298.1
[M+CH3COO]- 946.52551 300.0
[M+Na-2H]- 908.48633 334.1
[M]+ 887.51111 337.0
[M]- 887.51221 337.0
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.