CID 492522

Ac-asp-thr-glu-asp-val-val-pro-azanval-methyl

Structural Information

Molecular Formula
C39H63N9O16
SMILES
CCCN(C(=O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C39H63N9O16/c1-9-14-48(22(8)51)46-36(61)26-11-10-15-47(26)39(64)31(19(4)5)44-37(62)30(18(2)3)43-35(60)25(17-29(56)57)42-33(58)23(12-13-27(52)53)41-38(63)32(20(6)49)45-34(59)24(16-28(54)55)40-21(7)50/h18-20,23-26,30-32,49H,9-17H2,1-8H3,(H,40,50)(H,41,63)(H,42,58)(H,43,60)(H,44,62)(H,45,59)(H,46,61)(H,52,53)(H,54,55)(H,56,57)/t20-,23+,24+,25+,26+,30+,31+,32+/m1/s1
InChIKey
KHINHXDZGSRHNV-ILHBFZKZSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[acetyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

913.4393 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.44658 291.1
[M+Na]+ 936.42852 280.9
[M-H]- 912.43202 298.5
[M+NH4]+ 931.47312 291.1
[M+K]+ 952.40246 280.5
[M+H-H2O]+ 896.43656 266.9
[M+HCOO]- 958.43750 290.8
[M+CH3COO]- 972.45315 292.8
[M+Na-2H]- 934.41397 328.4
[M]+ 913.43875 320.7
[M]- 913.43985 320.7
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.