CID 492523

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

Structural Information

Molecular Formula
C40H65N9O16
SMILES
CCCN(C(=O)CC)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/C40H65N9O16/c1-9-15-49(27(52)10-2)47-37(62)26-12-11-16-48(26)40(65)32(20(5)6)45-38(63)31(19(3)4)44-36(61)25(18-30(57)58)43-34(59)23(13-14-28(53)54)42-39(64)33(21(7)50)46-35(60)24(17-29(55)56)41-22(8)51/h19-21,23-26,31-33,50H,9-18H2,1-8H3,(H,41,51)(H,42,64)(H,43,59)(H,44,61)(H,45,63)(H,46,60)(H,47,62)(H,53,54)(H,55,56)(H,57,58)/t21-,23+,24+,25+,26+,31+,32+,33+/m1/s1
InChIKey
VECKYAOVFWFPNG-NFVFQYFCSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S)-2-[[propanoyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

927.45496 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.46224 293.6
[M+Na]+ 950.44418 283.5
[M-H]- 926.44768 301.1
[M+NH4]+ 945.48878 293.6
[M+K]+ 966.41812 282.9
[M+H-H2O]+ 910.45222 269.4
[M+HCOO]- 972.45316 293.3
[M+CH3COO]- 986.46881 295.2
[M+Na-2H]- 948.42963 331.0
[M]+ 927.45441 323.1
[M]- 927.45551 323.1
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.