CID 492533

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

Structural Information

Molecular Formula
C38H62ClN9O17S
SMILES
CCCN(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)S(=O)(=O)CCl
InChI
InChI=1S/C38H62ClN9O17S/c1-8-13-48(66(64,65)17-39)46-35(60)25-10-9-14-47(25)38(63)30(19(4)5)44-36(61)29(18(2)3)43-34(59)24(16-28(55)56)42-32(57)22(11-12-26(51)52)41-37(62)31(20(6)49)45-33(58)23(15-27(53)54)40-21(7)50/h18-20,22-25,29-31,49H,8-17H2,1-7H3,(H,40,50)(H,41,62)(H,42,57)(H,43,59)(H,44,61)(H,45,58)(H,46,60)(H,51,52)(H,53,54)(H,55,56)/t20-,22+,23+,24+,25+,29+,30+,31+/m1/s1
InChIKey
JJCJTZCVGHMDIT-XJVSHLHQSA-N
Compound name
(4S)-4-[[(2S,3R)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[chloromethylsulfonyl(propyl)amino]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-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

983.3673 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 984.37458 270.0
[M+Na]+ 1006.3565 262.3
[M-H]- 982.36002 278.2
[M+NH4]+ 1001.4011 271.1
[M+K]+ 1022.3305 260.7
[M+H-H2O]+ 966.36456 247.8
[M+HCOO]- 1028.3655 271.3
[M+CH3COO]- 1042.3812 273.8
[M+Na-2H]- 1004.3420 309.7
[M]+ 983.36675 301.5
[M]- 983.36785 301.5
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.